NP-MRD: Showing NP-Card for 19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0313927)

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Record Information

Version

2.0

Created at

2022-09-11 11:45:29 UTC

Updated at

2022-09-11 11:45:29 UTC

NP-MRD ID

NP0313927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

19,21,24-Tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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. 19,21,24-Tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507212D          

 66 71  0  0  0  0            999 V2000
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    1.6559   -3.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6341   -2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -1.8985    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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
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 57 64  1  0  0  0  0
 36 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
M  END

     RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
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    2.4939    0.5731    0.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9415    1.5984    0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241507212D          

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M  END
> <DATABASE_ID>
NP0313927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1C2C(OC(C)=O)C34OC2(C)COC(=O)C2=CN=CC=C2C(C)C(C)C(=O)OC(C(OC(=O)C2=CN(C)C(=O)C=C2)C(OC(C)=O)C3(COC(C)=O)C1OC(C)=O)C4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C45H54N2O19/c1-20(2)38(53)63-32-31-34(60-24(6)49)45-43(10,57)35(65-39(54)22(4)21(3)28-14-15-46-16-29(28)41(56)59-18-42(31,9)66-45)33(64-40(55)27-12-13-30(52)47(11)17-27)37(62-26(8)51)44(45,19-58-23(5)48)36(32)61-25(7)50/h12-17,20-22,31-37,57H,18-19H2,1-11H3

> <INCHI_KEY>
ZNFHEYLHPGHJHR-UHFFFAOYSA-N

> <FORMULA>
C45H54N2O19

> <MOLECULAR_WEIGHT>
926.922

> <EXACT_MASS>
926.332077527

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
90.5868158282276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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>
2.41

> <JCHEM_LOGP>
1.0029309619999993

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.73525860830842

> <JCHEM_PKA_STRONGEST_BASIC>
3.1791106602217183

> <JCHEM_POLAR_SURFACE_AREA>
273.05999999999995

> <JCHEM_REFRACTIVITY>
218.69340000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.223  -9.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.410  -9.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.889 -10.945   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.843  -8.533   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.777  -9.845   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.091  -6.765   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.969  -5.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.889  -3.519   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.841  -3.465   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.055  -4.230   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.184  -5.268   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.461  -3.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.305  -2.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.780  -1.369   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.141  -0.430   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.473   0.167   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.077  -0.122   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.434   1.489   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.447  -1.103   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.536   0.349   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.689   1.847   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.160   2.088   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.506   3.014   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.835  -0.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.579   1.140   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.120   2.774   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.532   3.564   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.981   3.988   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.441   4.010   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.691   5.355   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.151   5.378   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.481   6.678   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.730   8.022   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.020   6.655   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.771   5.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.183  -1.181   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.534  -0.331   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.980   0.289   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.835   1.636   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.475  -0.162   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.699   0.905   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.400  -1.418   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.875  -0.750   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.550  -2.975   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.085  -2.855   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.957  -4.124   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      15.294  -5.514   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      13.758  -5.634   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.887  -4.365   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.619  -5.335   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.032  -6.899   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.172  -5.949   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.656  -6.407   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.068  -6.183   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.652  -7.737   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.779  -4.726   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.697  -3.523   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.964  -4.700   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.653  -4.091   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.976  -4.558   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.007  -5.755   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.342  -4.711   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.420  -5.908   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.059  -2.729   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.187  -4.375   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       9.602  -2.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   63                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   19   57                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   28                                                       
CONECT   36   24   37   64                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56   63                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   13   58   64                                             
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58    7   54                                                  
CONECT   64   57   36   65   66                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

View in JSmol

Synonyms

Value	Source
19,21,24-Tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator
19,21,24-Tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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-carboxylic acid	Generator

Chemical Formula

C₄₅H₅₄N₂O₁₉

Average Mass

926.9220 Da

Monoisotopic Mass

926.33208 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1C2C(OC(C)=O)C34OC2(C)COC(=O)C2=CN=CC=C2C(C)C(C)C(=O)OC(C(OC(=O)C2=CN(C)C(=O)C=C2)C(OC(C)=O)C3(COC(C)=O)C1OC(C)=O)C4(C)O

InChI Identifier

InChI=1S/C45H54N2O19/c1-20(2)38(53)63-32-31-34(60-24(6)49)45-43(10,57)35(65-39(54)22(4)21(3)28-14-15-46-16-29(28)41(56)59-18-42(31,9)66-45)33(64-40(55)27-12-13-30(52)47(11)17-27)37(62-26(8)51)44(45,19-58-23(5)48)36(32)61-25(7)50/h12-17,20-22,31-37,57H,18-19H2,1-11H3

InChI Key

ZNFHEYLHPGHJHR-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 terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Agarofuran
Sesquiterpenoid
Dihydropyridinecarboxylic acid derivative
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dihydropyridine
Oxepane
Pyridinone
Hydropyridine
Pyridine
Monosaccharide
Vinylogous amide
Tetrahydrofuran
Tertiary alcohol
Heteroaromatic compound
Cyclic alcohol
Carboxylic acid ester
Lactam
Lactone
Organoheterocyclic compound
Azacycle
Ether
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Organopnictogen 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	2.41	ALOGPS
logP	1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	3.18	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	15	ChemAxon
Refractivity	218.69 m³·mol⁻¹	ChemAxon
Polarizability	90.59 Å³	ChemAxon
Number of Rings	6	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

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 19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0313927)

MOL for NP0313927 (19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 NP0313927 (19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 NP0313927 (19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 NP0313927 (19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 NP0313927 (19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 NP0313927 (19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 NP0313927 (19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 NP0313927 (19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 NP0313927 (19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-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 NP0313927 (19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-22-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)