NP-MRD: Showing NP-Card for 12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol (NP0213007)

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Record Information

Version

2.0

Created at

2022-09-05 11:51:01 UTC

Updated at

2022-09-05 11:51:01 UTC

NP-MRD ID

NP0213007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol

Description

12-[(3-Amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213512D          

 58 60  0  0  0  0            999 V2000
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 18  1  4  0  0  0
 41 42  2  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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  6 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052213512D          

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M  END
> <DATABASE_ID>
NP0213007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC1=CC(C)=CC=CC=CC(C)(O)C(OC2OCC(OC3CC(C)(O)C(C(C)O3)N(C)C)C(O)C2N)C=CC=CC(C)=CC=CC(C)=CCC(C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H73N3O8/c1-12-31(2)27-37-28-34(5)20-14-13-17-26-46(8,53)39(23-16-15-19-32(3)21-18-22-33(4)24-25-35(6)49-44(37)52)58-45-41(48)42(51)38(30-55-45)57-40-29-47(9,54)43(50(10)11)36(7)56-40/h13-24,26,28,31,35-36,38-43,45,51,53-54H,12,25,27,29-30,48H2,1-11H3,(H,49,52)

> <INCHI_KEY>
JUGFVCLVHGQGTE-UHFFFAOYSA-N

> <FORMULA>
C47H73N3O8

> <MOLECULAR_WEIGHT>
808.114

> <EXACT_MASS>
807.539766323

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.46989553129356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol

> <JCHEM_LOGP>
4.473377884742611

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.132255661440723

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.028374396725566

> <JCHEM_PKA_STRONGEST_BASIC>
9.141465169721657

> <JCHEM_POLAR_SURFACE_AREA>
159.46

> <JCHEM_REFRACTIVITY>
241.39160000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.186  10.513   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.659   9.600   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.531   2.987   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.521   1.273   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      17.338  -0.770   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      14.670   6.930   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       9.336  17.710   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.669  20.020   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                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   25                                                       
CONECT   37   23   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   20   40                                                  
CONECT   40   39                                                            
CONECT   41   18   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56    6   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₃N₃O₈

Average Mass

808.1140 Da

Monoisotopic Mass

807.53977 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)CC1=CC(C)=CC=CC=CC(C)(O)C(OC2OCC(OC3CC(C)(O)C(C(C)O3)N(C)C)C(O)C2N)C=CC=CC(C)=CC=CC(C)=CCC(C)N=C1O

InChI Identifier

InChI=1S/C47H73N3O8/c1-12-31(2)27-37-28-34(5)20-14-13-17-26-46(8,53)39(23-16-15-19-32(3)21-18-22-33(4)24-25-35(6)49-44(37)52)58-45-41(48)42(51)38(30-55-45)57-40-29-47(9,54)43(50(10)11)36(7)56-40/h13-24,26,28,31,35-36,38-43,45,51,53-54H,12,25,27,29-30,48H2,1-11H3,(H,49,52)

InChI Key

JUGFVCLVHGQGTE-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 aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolactam
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
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	4.47	ChemAxon
pKa (Strongest Acidic)	5.03	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	241.39 m³·mol⁻¹	ChemAxon
Polarizability	91.47 Å³	ChemAxon
Number of Rings	3	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

162814503

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol (NP0213007)

MOL for NP0213007 (12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol)

3D MOL for NP0213007 (12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol)

3D SDF for NP0213007 (12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol)

3D-SDF for NP0213007 (12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol)

PDB for NP0213007 (12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol)

3D PDB for NP0213007 (12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol)

SMILES for NP0213007 (12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol)

INCHI for NP0213007 (12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol)

Structure for NP0213007 (12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol)

3D Structure for NP0213007 (12-[(3-amino-5-{[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl)oxy]-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-1,3,5,7,9,13,15,17,19,21-decaene-2,11-diol)