NP-MRD: Showing NP-Card for n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid (NP0150780)

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Record Information

Version

2.0

Created at

2022-09-02 06:59:30 UTC

Updated at

2022-09-02 06:59:30 UTC

NP-MRD ID

NP0150780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid

Description

Saframycin H belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid is found in Streptomyces lavendulae. Based on a literature review very few articles have been published on Saframycin H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208592D          

 45 49  0  0  1  0            999 V2000
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   -1.0520   -2.2180    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


  Mrv1652309022208592D          

 45 49  0  0  1  0            999 V2000
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    2.7024   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3656    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    1.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    2.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7740    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3912    0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    0.1748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    2.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4268    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.4121    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 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
 15 16  2  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  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  4  0  0  0
 28 29  2  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
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 26 38  1  0  0  0  0
 13 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  3  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
  8 43  1  0  0  0  0
 42 44  1  6  0  0  0
 12 44  1  6  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(=O)C2=C([C@H](CN=C(O)C(C)(O)CC(C)=O)N3[C@@H](C2)[C@@H]2N(C)[C@@H](CC4=C2C(=O)C(OC)=C(C)C4=O)C3C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N4O9/c1-13(37)10-32(4,43)31(42)34-12-21-22-16(25(38)14(2)29(44-6)27(22)40)9-19-24-23-17(26(39)15(3)30(45-7)28(23)41)8-18(35(24)5)20(11-33)36(19)21/h18-21,24,43H,8-10,12H2,1-7H3,(H,34,42)/t18-,19-,20?,21-,24-,32?/m0/s1

> <INCHI_KEY>
PYOFDRKUKHPATO-JLUOOAMSSA-N

> <FORMULA>
C32H36N4O9

> <MOLECULAR_WEIGHT>
620.659

> <EXACT_MASS>
620.248228755

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.864337500346295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(1R,2S,10R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
-0.15542018448695694

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.063178229030711

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.759657945764281

> <JCHEM_PKA_STRONGEST_BASIC>
4.329104399437529

> <JCHEM_POLAR_SURFACE_AREA>
186.9

> <JCHEM_REFRACTIVITY>
163.14039999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(1R,2S,10R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.504  -4.126   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.964  -4.140   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.181  -2.814   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.939  -1.473   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.478  -1.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.156  -0.147   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.913   1.194   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.384  -0.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.141  -1.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.359  -2.828   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.116  -4.169   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.625  -1.915   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.966  -1.157   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.045  -2.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.536  -1.872   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.948  -0.388   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.440  -0.004   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.852   1.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.518  -1.103   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.009  -0.719   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.088  -1.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.106  -2.587   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.184  -3.686   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.614  -2.971   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.202  -4.455   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.870   0.711   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.282   2.195   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       7.774   2.579   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.186   4.063   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.108   5.162   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.677   4.447   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.293   5.938   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.169   4.832   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.062   2.956   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.546   2.543   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.645   3.622   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.930   1.052   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       4.379   0.326   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       3.621   1.667   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.570   2.880   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.519   4.093   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.138   2.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.797   1.323   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       1.882   0.022   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.536   0.769   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   43                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   44                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   16   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   26   13   39                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42    8                                                       
CONECT   44   42   12   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
25-Dihydro-25-beta-ketopropylsaframycin a	MeSH

Chemical Formula

C₃₂H₃₆N₄O₉

Average Mass

620.6590 Da

Monoisotopic Mass

620.24823 Da

IUPAC Name

N-{[(1R,2S,10R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C2=C([C@H](CN=C(O)C(C)(O)CC(C)=O)N3[C@@H](C2)[C@@H]2N(C)[C@@H](CC4=C2C(=O)C(OC)=C(C)C4=O)C3C#N)C1=O

InChI Identifier

InChI=1S/C32H36N4O9/c1-13(37)10-32(4,43)31(42)34-12-21-22-16(25(38)14(2)29(44-6)27(22)40)9-19-24-23-17(26(39)15(3)30(45-7)28(23)41)8-18(35(24)5)20(11-33)36(19)21/h18-21,24,43H,8-10,12H2,1-7H3,(H,34,42)/t18-,19-,20?,21-,24-,32?/m0/s1

InChI Key

PYOFDRKUKHPATO-JLUOOAMSSA-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 lavendulae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinoline quinones

Direct Parent

Isoquinoline quinones

Alternative Parents

Substituents

Isoquinoline quinone
Isoquinolone
N-methylpiperazine
N-alkylpiperazine
Beta-hydroxy ketone
1,4-diazinane
Fatty amide
N-acyl-amine
Piperazine
Fatty acyl
Tertiary alcohol
Vinylogous ester
Tertiary amine
Tertiary aliphatic amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketone
Alpha-aminonitrile
Azacycle
Nitrile
Carbonitrile
Carboxylic acid derivative
Alcohol
Organic oxide
Cyanide
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Amine
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	1.26	ALOGPS
logP	-0.16	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	4.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	186.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163.14 m³·mol⁻¹	ChemAxon
Polarizability	61.86 Å³	ChemAxon
Number of Rings	5	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

58818390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3086352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid (NP0150780)

MOL for NP0150780 (n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid)

3D MOL for NP0150780 (n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid)

3D SDF for NP0150780 (n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid)

3D-SDF for NP0150780 (n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid)

PDB for NP0150780 (n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid)

3D PDB for NP0150780 (n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid)

SMILES for NP0150780 (n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid)

INCHI for NP0150780 (n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid)

Structure for NP0150780 (n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid)

3D Structure for NP0150780 (n-{[(1r,2s,10r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid)