NP-MRD: Showing NP-Card for n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid (NP0262055)

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Record Information

Version

2.0

Created at

2022-09-08 04:40:35 UTC

Updated at

2022-09-08 04:40:35 UTC

NP-MRD ID

NP0262055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid

Description

N-[(2R)-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]Tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid is found in Streptomyces seoulensis. Based on a literature review very few articles have been published on N-[(2R)-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]Tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206402D          

 43 44  0  0  1  0            999 V2000
    8.5234    3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1347    2.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082206402D          

 43 44  0  0  1  0            999 V2000
    8.5234    3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1347    2.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9687    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7541    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3655    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2135   -0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0697   -1.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2387   -2.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6238   -2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400   -2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928   -3.5629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5766   -3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1779   -4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3941   -3.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   -3.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793   -4.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9955   -4.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9482   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3171   -1.0598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3808   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4464   -1.2985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2549   -2.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0092    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4383   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -0.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    2.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638    2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    3.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  3 41  1  0  0  0  0
 37 42  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0262055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CC(O)=NC2=CC(=O)C=C(CC\C=C(C)\[C@H](O)[C@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N2O8/c1-20(2)32(40)34-23(5)33(41)43-28-16-11-9-7-8-10-15-26(42-6)19-29(37)35-27-18-25(36)17-24(31(27)39)14-12-13-21(3)30(38)22(28)4/h7-11,13,15,17-18,20,22-23,26,28,30,38H,12,14,16,19H2,1-6H3,(H,34,40)(H,35,37)/b8-7+,11-9+,15-10+,21-13+/t22-,23-,26+,28+,30+/m1/s1

> <INCHI_KEY>
FABHXZUMVLPNFU-PTAMWMRPSA-N

> <FORMULA>
C33H44N2O8

> <MOLECULAR_WEIGHT>
596.721

> <EXACT_MASS>
596.309766385

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.00063171419158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid

> <JCHEM_LOGP>
5.039109193999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.815730092745663

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.94638254351726

> <JCHEM_PKA_STRONGEST_BASIC>
1.8014937134301343

> <JCHEM_POLAR_SURFACE_AREA>
155.08

> <JCHEM_REFRACTIVITY>
170.20490000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      15.910   6.228   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.051   5.194   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.726   3.689   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.868   2.655   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.334   3.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.475   2.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.941   2.563   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.082   1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.798  -0.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.564  -1.468   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.530  -2.609   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.846  -4.117   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.698  -5.143   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.235  -4.663   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.013  -6.651   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.476  -7.131   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      20.865  -7.678   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      19.402  -7.197   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.087  -5.690   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.255  -8.224   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.792  -7.743   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.570  -9.731   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.125  -1.978   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.244  -0.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.500  -2.424   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.142  -3.922   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.359  -1.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.684   0.116   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.893  -1.861   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.752  -0.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.285  -1.298   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.144  -0.264   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.678  -0.735   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.537   0.299   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.071  -0.172   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.862   1.804   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.328   2.275   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      12.653   3.781   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      14.119   4.252   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.444   5.757   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.260   3.218   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.469   1.241   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.935   1.712   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    3                                                       
CONECT   42   37   32   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
N-[(2R)-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidate	Generator

Chemical Formula

C₃₃H₄₄N₂O₈

Average Mass

596.7210 Da

Monoisotopic Mass

596.30977 Da

IUPAC Name

N-[(2R)-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC(O)=NC2=CC(=O)C=C(CC\C=C(C)\[C@H](O)[C@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C(C)C)C2=O

InChI Identifier

InChI=1S/C33H44N2O8/c1-20(2)32(40)34-23(5)33(41)43-28-16-11-9-7-8-10-15-26(42-6)19-29(37)35-27-18-25(36)17-24(31(27)39)14-12-13-21(3)30(38)22(28)4/h7-11,13,15,17-18,20,22-23,26,28,30,38H,12,14,16,19H2,1-6H3,(H,34,40)(H,35,37)/b8-7+,11-9+,15-10+,21-13+/t22-,23-,26+,28+,30+/m1/s1

InChI Key

FABHXZUMVLPNFU-PTAMWMRPSA-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
Streptomyces seoulensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alanine or derivatives
Cyclic carboximidic acid
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	5.04	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.08 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.2 m³·mol⁻¹	ChemAxon
Polarizability	65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163194972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid (NP0262055)

MOL for NP0262055 (n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid)

3D MOL for NP0262055 (n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid)

3D SDF for NP0262055 (n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid)

3D-SDF for NP0262055 (n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid)

PDB for NP0262055 (n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid)

3D PDB for NP0262055 (n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid)

SMILES for NP0262055 (n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid)

INCHI for NP0262055 (n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid)

Structure for NP0262055 (n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid)

3D Structure for NP0262055 (n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-2-methylpropanimidic acid)