NP-MRD: Showing NP-Card for 19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 (NP0244926)

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Record Information

Version

2.0

Created at

2022-09-07 05:49:40 UTC

Updated at

2022-09-07 05:49:40 UTC

NP-MRD ID

NP0244926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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

19,21,22,24-Tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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. 19,21,22,24-Tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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


  Mrv1533004171523332D          

 65 70  0  0  0  0            999 V2000
   -1.3242   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3343   -1.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    0.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -0.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6618   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    1.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0222   -2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -2.9988    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
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  8 58  1  0  0  0  0
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 46 63  1  0  0  0  0
 26 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
   -5.3828   -2.3192   -4.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -2.1190   -2.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -2.1526   -1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -1.8892   -2.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700   -1.6753   -1.5922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7290   -2.7052   -1.5750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5025   -1.9554   -2.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3994   -2.9531   -2.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -3.2191   -3.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -4.3153   -4.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -2.5812   -4.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -1.1118   -1.0025 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9957    1.5495   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0204    1.2901   -3.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171523332D          

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M  END
> <DATABASE_ID>
NP0244926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C11OC3(C)COC(=O)C3=CC=CN=C3CC(C)C(=O)OC(C(OC(=O)C3=CN(C)C(=O)C=C3)C2OC(C)=O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C44H52N2O19/c1-20(2)37(52)58-19-43-35(61-24(6)49)31(59-22(4)47)30-33(60-23(5)48)44(43)42(9,56)34(32(36(43)62-25(7)50)63-39(54)26-13-14-29(51)46(10)17-26)64-38(53)21(3)16-28-27(12-11-15-45-28)40(55)57-18-41(30,8)65-44/h11-15,17,20-21,30-36,56H,16,18-19H2,1-10H3

> <INCHI_KEY>
WVZOJLKCDYLTAH-UHFFFAOYSA-N

> <FORMULA>
C44H52N2O19

> <MOLECULAR_WEIGHT>
912.895

> <EXACT_MASS>
912.316427462

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
89.59439034195869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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>
2.26

> <JCHEM_LOGP>
0.5898278273333317

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735258809205177

> <JCHEM_PKA_STRONGEST_BASIC>
2.6968868749506694

> <JCHEM_POLAR_SURFACE_AREA>
273.05999999999995

> <JCHEM_REFRACTIVITY>
213.72100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.472  -0.251   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.344  -1.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.491  -2.905   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.189  -0.663   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.337   0.840   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.943  -0.845   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.736  -1.434   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.306  -2.682   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.447  -1.103   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.549   0.353   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.855   1.867   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.369   2.460   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.754   3.211   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.835  -0.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.600   1.128   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.108   2.755   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.508   3.612   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.957   3.986   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.729   5.319   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.960   6.654   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.732   7.987   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.420   6.655   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.652   7.990   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.649   5.323   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.417   3.988   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.183  -1.181   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.534  -0.331   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.980   0.289   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.864   1.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.475  -0.162   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.852   0.701   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.400  -1.418   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.550  -2.975   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      15.085  -2.855   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      15.957  -4.124   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.294  -5.514   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.759  -5.634   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.887  -4.365   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.619  -5.335   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.039  -6.886   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.172  -5.949   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.657  -6.407   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.068  -6.183   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.684  -7.734   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.779  -4.726   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.697  -3.523   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.964  -4.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.583  -4.189   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.964  -4.859   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.001  -6.139   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.431  -5.377   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.420  -5.908   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.969  -5.135   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.229  -6.815   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.488  -8.518   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.646 -10.110   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.494  -9.847   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.889  -3.519   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.937  -3.735   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.041  -4.452   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.084  -5.598   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.208  -3.355   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.059  -2.729   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.783  -2.971   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       9.393  -1.731   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                                                       
CONECT    8    7    9   46   58                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18                                                       
CONECT   26   14   27   63                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   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   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   52                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45    8   47   63                                             
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   43   53                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53    8   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   46   26   64   65                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

View in JSmol

Synonyms

Value	Source
19,21,22,24-Tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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
19,21,22,24-Tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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

C₄₄H₅₂N₂O₁₉

Average Mass

912.8950 Da

Monoisotopic Mass

912.31643 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C11OC3(C)COC(=O)C3=CC=CN=C3CC(C)C(=O)OC(C(OC(=O)C3=CN(C)C(=O)C=C3)C2OC(C)=O)C1(C)O

InChI Identifier

InChI=1S/C44H52N2O19/c1-20(2)37(52)58-19-43-35(61-24(6)49)31(59-22(4)47)30-33(60-23(5)48)44(43)42(9,56)34(32(36(43)62-25(7)50)63-39(54)26-13-14-29(51)46(10)17-26)64-38(53)21(3)16-28-27(12-11-15-45-28)40(55)57-18-41(30,8)65-44/h11-15,17,20-21,30-36,56H,16,18-19H2,1-10H3

InChI Key

WVZOJLKCDYLTAH-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	2.26	ALOGPS
logP	0.59	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	2.7	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	213.72 m³·mol⁻¹	ChemAxon
Polarizability	89.59 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 19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 (NP0244926)

MOL for NP0244926 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 NP0244926 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 NP0244926 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 NP0244926 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 NP0244926 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 NP0244926 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 NP0244926 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 NP0244926 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 NP0244926 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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 NP0244926 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,14,25-trimethyl-20-{[(2-methylpropanoyl)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)