NP-MRD: Showing NP-Card for 21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 (NP0318924)

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Record Information

Version

2.0

Created at

2022-09-11 19:42:02 UTC

Updated at

2022-09-11 19:42:02 UTC

NP-MRD ID

NP0318924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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

21,22,24-Tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 is found in Semialarium mexicanum. 21,22,24-Tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513022D          

 72 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

130136  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0318924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C11OC3(C)COC(=O)C3=CC=CN=C3C(C)C(C)C(=O)OC(C(OC(=O)C3=CN(C)C(=O)C=C3)C2OC(=O)C2=CC=CC=C2)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C51H58N2O19/c1-11-25(2)43(58)65-24-50-41(68-30(7)56)37(66-28(5)54)35-39(67-29(6)55)51(50)49(9,63)40(70-44(59)27(4)26(3)36-33(18-15-21-52-36)47(62)64-23-48(35,8)72-51)38(42(50)71-45(60)31-16-13-12-14-17-31)69-46(61)32-19-20-34(57)53(10)22-32/h12-22,25-27,35,37-42,63H,11,23-24H2,1-10H3

> <INCHI_KEY>
RVRGKCMJIQOILH-UHFFFAOYSA-N

> <FORMULA>
C51H58N2O19

> <MOLECULAR_WEIGHT>
1003.02

> <EXACT_MASS>
1002.363377656

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
99.536015290662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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-oxo-1,6-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.6315572089999986

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735258089019577

> <JCHEM_PKA_STRONGEST_BASIC>
2.6118358575035243

> <JCHEM_POLAR_SURFACE_AREA>
273.05999999999995

> <JCHEM_REFRACTIVITY>
243.56700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -8.617  -5.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.198  -6.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.500  -6.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.033  -7.967   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.593  -4.829   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.939  -4.022   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.775  -3.872   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.885  -2.866   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.340  -2.013   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.443  -0.819   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.334  -0.182   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.675   0.759   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.553   0.423   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.787   2.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.103   0.646   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.508   2.574   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.179   4.362   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.909   5.833   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.194   5.659   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.694   0.942   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.941  -0.437   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.215   0.936   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.929   1.564   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.495   1.025   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.370   3.298   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.286  -1.699   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.666  -0.741   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.306   0.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.670   2.301   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.112   2.242   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.683   2.228   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.910   1.246   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.371   2.783   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.779  -0.060   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.942   0.949   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.398   0.446   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.690  -1.066   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       8.526  -2.075   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       7.071  -1.572   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.748  -3.131   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.220  -3.894   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.836  -4.408   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.016  -5.693   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.505  -5.239   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.733  -6.660   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.942  -5.400   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.680  -4.443   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.131  -4.666   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.540  -6.113   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.259  -7.728   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.722  -8.819   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.269  -8.029   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.200  -6.802   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       4.728  -6.995   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       5.751  -5.693   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.325  -8.414   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.870  -8.811   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.394  -9.641   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.866  -9.449   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.862  -3.480   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.421  -4.671   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -3.053  -6.335   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.493  -7.008   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.521  -7.317   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.063  -6.820   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.096  -7.834   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.797  -9.345   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.661  -9.842   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.820  -8.827   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.196  -2.973   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.661  -3.842   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       3.654  -2.423   0.000  0.00  0.00           O+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                                                       
CONECT    9    8   10   26   60                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21    9   27   70                                             
CONECT   27   26   28                                                       
CONECT   28   27   20   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   70                                                  
CONECT   48   47   49   60                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   52                                                       
CONECT   60   48    9   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   64                                                       
CONECT   70   47   26   71   72                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  156    0
END

View in JSmol

Synonyms

Value	Source
21,22,24-Tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator
21,22,24-Tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₅₁H₅₈N₂O₁₉

Average Mass

1003.0200 Da

Monoisotopic Mass

1002.36338 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C11OC3(C)COC(=O)C3=CC=CN=C3C(C)C(C)C(=O)OC(C(OC(=O)C3=CN(C)C(=O)C=C3)C2OC(=O)C2=CC=CC=C2)C1(C)O

InChI Identifier

InChI=1S/C51H58N2O19/c1-11-25(2)43(58)65-24-50-41(68-30(7)56)37(66-28(5)54)35-39(67-29(6)55)51(50)49(9,63)40(70-44(59)27(4)26(3)36-33(18-15-21-52-36)47(62)64-23-48(35,8)72-51)38(42(50)71-45(60)31-16-13-12-14-17-31)69-46(61)32-19-20-34(57)53(10)22-32/h12-22,25-27,35,37-42,63H,11,23-24H2,1-10H3

InChI Key

RVRGKCMJIQOILH-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
Semialarium mexicanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Tyrosol derivative
Phenoxy compound
Phenol ether
Anisole
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Oxolane
Secondary alcohol
Carboxylic acid ester
Ether
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.21	ALOGPS
logP	3.63	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	273.06 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	243.57 m³·mol⁻¹	ChemAxon
Polarizability	99.54 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

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

164326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 (NP0318924)

MOL for NP0318924 (21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 NP0318924 (21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 NP0318924 (21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 NP0318924 (21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 NP0318924 (21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 NP0318924 (21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 NP0318924 (21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 NP0318924 (21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 NP0318924 (21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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 NP0318924 (21,22,24-tris(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-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)