NP-MRD: Showing NP-Card for 9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione (NP0195848)

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Record Information

Version

2.0

Created at

2022-09-04 13:47:27 UTC

Updated at

2022-09-04 13:47:27 UTC

NP-MRD ID

NP0195848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione

Description

9-Hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,19H,20H,20aH-cyclopenta[i]azacyclononadecane-7,11,17-trione belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on 9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,19H,20H,20aH-cyclopenta[i]azacyclononadecane-7,11,17-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215472D          

 45 47  0  0  0  0            999 V2000
   -1.8847    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9732    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6877    2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    2.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    3.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  7 45  1  0  0  0  0
M  END

     RDKit          3D

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 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 42 97  1  0
 45 98  1  0
 24 74  1  6
 25 75  1  0
 25 76  1  0
 26 77  1  1
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  1
 30 82  1  0
 31 83  1  1
 32 84  1  0
 32 85  1  0
 32 86  1  0
M  END


  Mrv1652309042215472D          

 45 47  0  0  0  0            999 V2000
   -1.8847    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    2.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    3.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    3.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    4.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    5.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    6.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    6.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    6.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    7.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    7.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    8.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    9.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    8.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    9.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    9.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   10.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   10.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559   11.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   12.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487   10.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   10.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    9.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    8.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    9.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    8.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    7.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    6.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    6.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    5.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    5.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    4.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    2.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    2.5172    0.0000 N   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
  4  5  1  0  0  0  0
  5  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  7 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1CC(=O)CCCC(O)CC(=O)C2=C(O)C(CC2C=C(C)C=CC=CC(=O)N1)OC1CC(OC)C(O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H53NO9/c1-5-6-7-8-13-25-19-26(37)14-11-15-27(38)20-28(39)33-24(17-22(2)12-9-10-16-31(40)36-25)18-30(35(33)42)45-32-21-29(43-4)34(41)23(3)44-32/h9-10,12,16-17,23-25,27,29-30,32,34,38,41-42H,5-8,11,13-15,18-21H2,1-4H3,(H,36,40)

> <INCHI_KEY>
RUOAKWFUWPYANU-UHFFFAOYSA-N

> <FORMULA>
C35H53NO9

> <MOLECULAR_WEIGHT>
631.807

> <EXACT_MASS>
631.372032291

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.48054883632824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,19H,20H,20aH-cyclopenta[i]azacyclononadecane-7,11,17-trione

> <JCHEM_LOGP>
4.0251432409999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20974224159691

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.144922114177819

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18892319234636934

> <JCHEM_POLAR_SURFACE_AREA>
151.62

> <JCHEM_REFRACTIVITY>
174.58720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8H,9H,10H,12H,13H,14H,15H,16H,19H,20H,20aH-cyclopenta[i]azacyclononadecane-7,11,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.518   2.958   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.184   3.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.851   2.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.483   3.728   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.817   2.958   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.150   3.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.150   5.268   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.701   4.748   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.758   5.965   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.781   5.918   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.625   7.238   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.470   8.916   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.688   9.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.480  11.385   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.054  11.968   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.697  12.328   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.489  13.854   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.064  14.437   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.707  14.797   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.821  16.333   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.646  17.328   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.317  16.699   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.900  18.124   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.426  18.332   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.009  19.758   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.535  19.965   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.118  21.391   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.175  22.608   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.478  18.748   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.004  18.956   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.895  17.323   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.838  16.105   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.369  17.115   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.127  15.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.132  14.214   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.340  12.688   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.766  12.105   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.983  13.048   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.973  10.579   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.756   9.636   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.964   8.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.746   7.168   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.954   5.642   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.379   5.059   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       4.736   4.699   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   35                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24                                                       
CONECT   34   22   35                                                       
CONECT   35   34   19   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    7                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₃NO₉

Average Mass

631.8070 Da

Monoisotopic Mass

631.37203 Da

IUPAC Name

9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,19H,20H,20aH-cyclopenta[i]azacyclononadecane-7,11,17-trione

Traditional Name

9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8H,9H,10H,12H,13H,14H,15H,16H,19H,20H,20aH-cyclopenta[i]azacyclononadecane-7,11,17-trione

CAS Registry Number

Not Available

SMILES

CCCCCCC1CC(=O)CCCC(O)CC(=O)C2=C(O)C(CC2C=C(C)C=CC=CC(=O)N1)OC1CC(OC)C(O)C(C)O1

InChI Identifier

InChI=1S/C35H53NO9/c1-5-6-7-8-13-25-19-26(37)14-11-15-27(38)20-28(39)33-24(17-22(2)12-9-10-16-31(40)36-25)18-30(35(33)42)45-32-21-29(43-4)34(41)23(3)44-32/h9-10,12,16-17,23-25,27,29-30,32,34,38,41-42H,5-8,11,13-15,18-21H2,1-4H3,(H,36,40)

InChI Key

RUOAKWFUWPYANU-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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Vinylogous acid
Carboxamide group
Ketone
Lactam
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Enol
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Aldehyde
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.03	ChemAxon
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-0.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	174.59 m³·mol⁻¹	ChemAxon
Polarizability	72.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

3075476

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione (NP0195848)

MOL for NP0195848 (9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione)

3D MOL for NP0195848 (9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione)

3D SDF for NP0195848 (9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione)

3D-SDF for NP0195848 (9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione)

PDB for NP0195848 (9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione)

3D PDB for NP0195848 (9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione)

SMILES for NP0195848 (9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione)

INCHI for NP0195848 (9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione)

Structure for NP0195848 (9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione)

3D Structure for NP0195848 (9-hexyl-15,18-dihydroxy-19-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-8h,9h,10h,12h,13h,14h,15h,16h,19h,20h,20ah-cyclopenta[i]azacyclononadecane-7,11,17-trione)