NP-MRD: Showing NP-Card for dehalogenated perophoramidine (NP0024374)

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Record Information

Version

2.0

Created at

2021-06-19 16:46:25 UTC

Updated at

2021-06-29 23:48:40 UTC

NP-MRD ID

NP0024374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dehalogenated perophoramidine

Provided By

JEOL Database JEOL Logo

Description

dehalogenated perophoramidine is found in Perophora namei. dehalogenated perophoramidine was first documented in 2006 (PMID: 16733841). Based on a literature review very few articles have been published on Dehaloperophoramidine (PMID: 28145119) (PMID: 27507662) (PMID: 26676910) (PMID: 23934788).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118463D          

 45 50  0  0  0  0            999 V2000
   -1.4160    3.3708   -3.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    2.6673   -2.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    2.9326   -2.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5048    2.1219   -0.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4775    0.9388   -0.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4131    1.5106   -2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.9741   -2.3456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.3048   -1.6940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5872   -0.2946   -0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3748    0.5749    0.2417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4866   -0.2023    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -1.0805    0.9188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -1.2612   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -2.4066   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -2.6152   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -1.6695   -3.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -0.5168   -2.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.3016   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 35  1  0  0  0  0
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 16 39  1  0  0  0  0
 15 38  1  0  0  0  0
 14 37  1  0  0  0  0
 17 40  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END

     RDKit          3D

 45 50  0  0  0  0  0  0  0  0999 V2000
   -1.4160    3.3708   -3.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    2.6673   -2.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    2.9326   -2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    2.1219   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.9388   -0.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8392   -0.3048   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1701    2.8394   -4.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5045    3.4651   -3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192118463D          

 45 50  0  0  0  0            999 V2000
   -1.4160    3.3708   -3.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    2.6673   -2.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
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 19 41  1  0  0  0  0
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  1 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0024374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C(C([H])=C([H])C([H])=C2[H])[C@]23C1=NC1=C(C([H])=C([H])C([H])=C1[H])[C@@]21C(=NC([H])([H])C3([H])[H])N(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4/c1-25-13-11-21-15-7-3-5-9-17(15)24-18-20(21,10-12-22-19(21)25)14-6-2-4-8-16(14)23-18/h2-9H,10-13H2,1H3,(H,23,24)/t20-,21+/m1/s1

> <INCHI_KEY>
HJEZUQQAODETHN-RTWAWAEBSA-N

> <FORMULA>
C21H20N4

> <MOLECULAR_WEIGHT>
328.419

> <EXACT_MASS>
328.16879666

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.264321806313994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,17R)-20-methyl-8,10,20,22-tetraazahexacyclo[15.7.0.0^{1,9}.0^{2,7}.0^{11,16}.0^{17,21}]tetracosa-2(7),3,5,9,11(16),12,14,21-octaene

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
2.6957763030000006

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.289706472621289

> <JCHEM_POLAR_SURFACE_AREA>
39.99

> <JCHEM_REFRACTIVITY>
102.2891

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,17R)-20-methyl-8,10,20,22-tetraazahexacyclo[15.7.0.0^{1,9}.0^{2,7}.0^{11,16}.0^{17,21}]tetracosa-2(7),3,5,9,11(16),12,14,21-octaene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 50  0  0  0  0  0  0  0  0999 V2000
   -1.4160    3.3708   -3.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    2.6673   -2.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    2.9326   -2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    2.1219   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.9388   -0.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4131    1.5106   -2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.9741   -2.3456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.3048   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -0.2946   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    0.5749    0.2417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4866   -0.2023    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -1.0805    0.9188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -1.2612   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -2.4066   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -2.6152   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -1.6695   -3.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -0.5168   -2.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.3016   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    0.2421    2.5268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    1.4021    2.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    2.2101    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    3.3341    3.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468    3.6231    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    2.7921    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    1.6853    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    2.8394   -4.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    4.3820   -3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    3.4651   -3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.5767   -2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    3.9975   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.8078   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    2.7751    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.5396   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -1.1086   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -1.3334    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    0.0546    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -3.1373   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -3.5126   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -1.8307   -4.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.1992   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -0.0867    3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    1.9890    4.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    3.9913    4.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    4.4977    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    3.0044   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 20  2  0
 11 19  1  0
 19 20  1  0
 25 10  1  0
  5 10  1  0
  2  3  1  0
 10  9  1  6
 20 21  1  0
  9  8  1  0
  3  4  1  0
  8  7  1  0
  7  6  2  0
 21 22  2  0
  5  4  1  1
 18 13  2  0
 22 23  1  0
 13 12  1  0
 12 11  2  0
  5 18  1  0
  5  6  1  0
 23 24  2  0
 16 15  1  0
 24 25  1  0
 15 14  2  0
 14 13  1  0
 10 11  1  0
 18 17  1  0
 17 16  2  0
  6  2  1  0
  2  1  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 19 41  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
 16 39  1  0
 15 38  1  0
 14 37  1  0
 17 40  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.416   3.371  -3.664  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.885   2.667  -2.526  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.451   2.933  -2.037  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.505   2.122  -0.737  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.478   0.939  -0.952  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.413   1.511  -2.009  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.535   0.974  -2.346  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.839  -0.305  -1.694  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.587  -0.295  -0.186  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.375   0.575   0.242  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.487  -0.202   1.250  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.403  -1.081   0.919  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.658  -1.261  -0.451  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.355  -2.407  -0.842  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.690  -2.615  -2.180  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.337  -1.670  -3.138  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.646  -0.517  -2.761  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.294  -0.302  -1.418  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.729   0.242   2.527  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.490   1.402   2.483  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.876   2.210   3.531  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.656   3.334   3.244  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.047   3.623   1.925  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.669   2.792   0.869  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.888   1.685   1.161  0.00  0.00           C+0
HETATM   26  H   UNK     0      -1.170   2.839  -4.589  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.001   4.382  -3.729  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.505   3.465  -3.595  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.198   2.577  -2.754  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.619   3.998  -1.847  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.529   1.808  -0.507  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.188   2.775   0.082  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.895  -0.540  -1.873  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.274  -1.109  -2.180  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.470  -1.333   0.149  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.508   0.055   0.301  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.643  -3.137  -0.091  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.229  -3.513  -2.470  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.595  -1.831  -4.181  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.372   0.199  -3.533  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.222  -0.087   3.330  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.583   1.989   4.552  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.971   3.991   4.051  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.663   4.498   1.726  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.996   3.004  -0.145  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    6    1                                                  
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   31   32                                             
CONECT    5   10    4   18    6                                             
CONECT    6    7    5    2                                                  
CONECT    7    8    6                                                       
CONECT    8    9    7   33   34                                             
CONECT    9   10    8   35   36                                             
CONECT   10   25    5    9   11                                             
CONECT   11   19   12   10                                                  
CONECT   12   13   11                                                       
CONECT   13   18   12   14                                                  
CONECT   14   15   13   37                                                  
CONECT   15   16   14   38                                                  
CONECT   16   15   17   39                                                  
CONECT   17   18   16   40                                                  
CONECT   18   13    5   17                                                  
CONECT   19   11   20   41                                                  
CONECT   20   25   19   21                                                  
CONECT   21   20   22   42                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24   44                                                  
CONECT   24   23   25   45                                                  
CONECT   25   20   10   24                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   19                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

RDKit          3D

45 50  0  0  0  0  0  0  0  0999 V2000
   -1.4160    3.3708   -3.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    2.6673   -2.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    2.9326   -2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    2.1219   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.9388   -0.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4131    1.5106   -2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.9741   -2.3456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.3048   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -0.2946   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    0.5749    0.2417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4866   -0.2023    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -1.0805    0.9188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -1.2612   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -2.4066   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -2.6152   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -1.6695   -3.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -0.5168   -2.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.3016   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    0.2421    2.5268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    1.4021    2.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    2.2101    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    3.3341    3.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468    3.6231    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    2.7921    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    1.6853    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    2.8394   -4.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    4.3820   -3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    3.4651   -3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.5767   -2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    3.9975   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.8078   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    2.7751    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.5396   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -1.1086   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -1.3334    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    0.0546    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -3.1373   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -3.5126   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -1.8307   -4.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.1992   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -0.0867    3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    1.9890    4.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    3.9913    4.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    4.4977    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    3.0044   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 20  2  0
 11 19  1  0
 19 20  1  0
 25 10  1  0
  5 10  1  0
  2  3  1  0
 10  9  1  6
 20 21  1  0
  9  8  1  0
  3  4  1  0
  8  7  1  0
  7  6  2  0
 21 22  2  0
  5  4  1  1
 18 13  2  0
 22 23  1  0
 13 12  1  0
 12 11  2  0
  5 18  1  0
  5  6  1  0
 23 24  2  0
 16 15  1  0
 24 25  1  0
 15 14  2  0
 14 13  1  0
 10 11  1  0
 18 17  1  0
 17 16  2  0
  6  2  1  0
  2  1  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 19 41  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
 16 39  1  0
 15 38  1  0
 14 37  1  0
 17 40  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Perophoramidine	MeSH

Chemical Formula

C₂₁H₂₀N₄

Average Mass

328.4190 Da

Monoisotopic Mass

328.16880 Da

IUPAC Name

(1S,17R)-20-methyl-8,10,20,22-tetraazahexacyclo[15.7.0.0^{1,9}.0^{2,7}.0^{11,16}.0^{17,21}]tetracosa-2(7),3,5,9,11(16),12,14,21-octaene

Traditional Name

(1S,17R)-20-methyl-8,10,20,22-tetraazahexacyclo[15.7.0.0^{1,9}.0^{2,7}.0^{11,16}.0^{17,21}]tetracosa-2(7),3,5,9,11(16),12,14,21-octaene

CAS Registry Number

Not Available

SMILES

[H]N1C2=C(C([H])=C([H])C([H])=C2[H])[C@]23C1=NC1=C(C([H])=C([H])C([H])=C1[H])[C@@]21C(=NC([H])([H])C3([H])[H])N(C([H])([H])[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C21H20N4/c1-25-13-11-21-15-7-3-5-9-17(15)24-18-20(21,10-12-22-19(21)25)14-6-2-4-8-16(14)23-18/h2-9H,10-13H2,1H3,(H,23,24)/t20-,21+/m1/s1

InChI Key

HJEZUQQAODETHN-RTWAWAEBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Perophora namei	JEOL database	Verbitski, S., et al, J. Org. Chem. 67, 7124 (2002)

Chemical Taxonomy

Classification

Not classified

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	3.95	ALOGPS
logP	2.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	8.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	102.29 m³·mol⁻¹	ChemAxon
Polarizability	36.26 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

9231709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11056550

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hoang A, Popov K, Somfai P: An Efficient Synthesis of (+/-)-Dehaloperophoramidine. J Org Chem. 2017 Feb 17;82(4):2171-2176. doi: 10.1021/acs.joc.6b02969. Epub 2017 Feb 8. [PubMed:28145119 ]
Wilkie RP, Neal AR, Johnston CA, Voute N, Lancefield CS, Stell MD, Medda F, Makiyi EF, Turner EM, Stephen Ojo O, Slawin AM, Lebl T, Mullen P, Harrison DJ, Ireland CM, Westwood NJ: Total synthesis of dehaloperophoramidine using a highly diastereoselective Hosomi-Sakurai reaction. Chem Commun (Camb). 2016 Sep 14;52(71):10747-50. doi: 10.1039/c6cc05747k. Epub 2016 Aug 10. [PubMed:27507662 ]
Popov K, Hoang A, Somfai P: Concise Total Synthesis of Dehaloperophoramidine. Angew Chem Int Ed Engl. 2016 Jan 26;55(5):1801-4. doi: 10.1002/anie.201510661. Epub 2015 Dec 16. [PubMed:26676910 ]
Ishida T, Ikota H, Kurahashi K, Tsukano C, Takemoto Y: Dearomatizing conjugate addition to quinolinyl amidines for the synthesis of dehaloperophoramidine through tandem arylation and allylation. Angew Chem Int Ed Engl. 2013 Sep 23;52(39):10204-7. doi: 10.1002/anie.201305581. Epub 2013 Aug 9. [PubMed:23934788 ]
Sabahi A, Novikov A, Rainier JD: 2-thioindoles as precursors to spiro-fused indolines: synthesis of (+/-)-dehaloperophoramidine. Angew Chem Int Ed Engl. 2006 Jun 26;45(26):4317-20. doi: 10.1002/anie.200601278. [PubMed:16733841 ]
Verbitski, S., et al. (2002). Verbitski, S., et al, J. Org. Chem. 67, 7124 (2002). J. Org. Chem..

Showing NP-Card for dehalogenated perophoramidine (NP0024374)

MOL for NP0024374 (dehalogenated perophoramidine )

3D MOL for NP0024374 (dehalogenated perophoramidine )

3D SDF for NP0024374 (dehalogenated perophoramidine )

3D-SDF for NP0024374 (dehalogenated perophoramidine )

PDB for NP0024374 (dehalogenated perophoramidine )

3D PDB for NP0024374 (dehalogenated perophoramidine )

SMILES for NP0024374 (dehalogenated perophoramidine )

INCHI for NP0024374 (dehalogenated perophoramidine )

Structure for NP0024374 (dehalogenated perophoramidine )

3D Structure for NP0024374 (dehalogenated perophoramidine )