NP-MRD: Showing NP-Card for 12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol (NP0204411)

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Record Information

Version

2.0

Created at

2022-09-05 00:04:44 UTC

Updated at

2022-09-05 00:04:44 UTC

NP-MRD ID

NP0204411

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol

Description

SCHEMBL13641595 belongs to the class of organic compounds known as eburnan-type alkaloids. These are alkaloids with a structure based on the eburnan skeleton, that arises from rearrangement of the aspidospermidine ring system, involving migration of C-21 from C-7 to C-2, fission of the 2,16-bond, and attachment of C-16 to N-1. SCHEMBL13641595 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161514482D          

 43 52  0  0  0  0            999 V2000
    5.9742    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161514482D          

 43 52  0  0  0  0            999 V2000
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    6.4848    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959    0.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8648    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149    0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7964    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9263    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857    2.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5152    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    2.3905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1150    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1244    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5404    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7438    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598   -0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5311    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4957    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2830    2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    3.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8576    4.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6543    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383    4.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0349    4.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    3.7717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0443    3.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2570    2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6730    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8763    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636    3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2923    1.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9448    1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8149    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3559    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7153    1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259    1.1528    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  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 11 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  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  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 33 42  1  0  0  0  0
 37 42  1  0  0  0  0
 10 43  1  0  0  0  0
  3 43  1  0  0  0  0
  7 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204411

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC12CCCN3CCC4(C(CC1)NC1=C(C=CC(O)=C41)C1CC4(CC)CCCN5CCC6=C(C45)N1C1=CC=CC=C61)C23

> <INCHI_IDENTIFIER>
InChI=1S/C38H48N4O/c1-3-36-15-7-20-41-22-18-38(35(36)41)30(13-17-36)39-32-26(11-12-29(43)31(32)38)28-23-37(4-2)16-8-19-40-21-14-25-24-9-5-6-10-27(24)42(28)33(25)34(37)40/h5-6,9-12,28,30,34-35,39,43H,3-4,7-8,13-23H2,1-2H3

> <INCHI_KEY>
HHCOPHVLECRPRE-UHFFFAOYSA-N

> <FORMULA>
C38H48N4O

> <MOLECULAR_WEIGHT>
576.829

> <EXACT_MASS>
576.382812182

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.07832134515239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-3-ol

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
6.155051753690543

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.405516647592904

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.633715092560251

> <JCHEM_PKA_STRONGEST_BASIC>
9.79093903785382

> <JCHEM_POLAR_SURFACE_AREA>
43.67

> <JCHEM_REFRACTIVITY>
175.55149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      11.152   3.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.590   4.093   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.786   3.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.348   2.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.105   1.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.301   0.081   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      14.739   0.631   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.548   0.214   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.388   1.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.420   2.702   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.662   4.223   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.467   5.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.028   4.643   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      18.184   4.462   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      18.881   3.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.369   2.689   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.766   1.201   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.675   0.114   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.188   0.514   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.098  -0.574   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.791   2.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.459   3.777   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.062   5.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.152   6.353   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.665   6.753   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.268   8.241   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.755   7.841   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.845   8.929   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.332   8.528   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      24.729   7.040   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      26.216   6.640   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.613   5.152   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.523   4.065   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.036   4.465   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.639   5.953   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      22.946   3.377   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      24.164   1.976   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.921   0.455   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.117  -0.515   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.555   0.035   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.798   1.556   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.602   2.527   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.982   2.152   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13   43                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21   43                                             
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   10   15                                                  
CONECT   22   16   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27   35                                             
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   24   30                                                  
CONECT   36   34   22   37                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   33   37                                                  
CONECT   43   10    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   43    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈N₄O

Average Mass

576.8290 Da

Monoisotopic Mass

576.38281 Da

IUPAC Name

12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-3-ol

Traditional Name

12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-3-ol

CAS Registry Number

Not Available

SMILES

CCC12CCCN3CCC4(C(CC1)NC1=C(C=CC(O)=C41)C1CC4(CC)CCCN5CCC6=C(C45)N1C1=CC=CC=C61)C23

InChI Identifier

InChI=1S/C38H48N4O/c1-3-36-15-7-20-41-22-18-38(35(36)41)30(13-17-36)39-32-26(11-12-29(43)31(32)38)28-23-37(4-2)16-8-19-40-21-14-25-24-9-5-6-10-27(24)42(28)33(25)34(37)40/h5-6,9-12,28,30,34-35,39,43H,3-4,7-8,13-23H2,1-2H3

InChI Key

HHCOPHVLECRPRE-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 eburnan-type alkaloids. These are alkaloids with a structure based on the eburnan skeleton, that arises from rearrangement of the aspidospermidine ring system, involving migration of C-21 from C-7 to C-2, fission of the 2,16-bond, and attachment of C-16 to N-1.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Eburnan-type alkaloids

Sub Class

Not Available

Direct Parent

Eburnan-type alkaloids

Alternative Parents

Substituents

Eburna alkaloid
Aspidosperma alkaloid
Plumeran-type alkaloid
Indolo[3,2-1de][1,5]naphthyridine
Beta-carboline
Carbazole
Pyridoindole
Naphthyridine
3-alkylindole
Quinolidine
Indole
Indole or derivatives
Dihydroindole
Indolizidine
Secondary aliphatic/aromatic amine
Aralkylamine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Piperidine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Pyrrole
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Secondary amine
Azacycle
Organoheterocyclic compound
Organooxygen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	6.54	ALOGPS
logP	6.16	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	10.63	ChemAxon
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	43.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	175.55 m³·mol⁻¹	ChemAxon
Polarizability	67.08 Å³	ChemAxon
Number of Rings	10	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

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

75219785

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol (NP0204411)

MOL for NP0204411 (12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol)

3D MOL for NP0204411 (12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol)

3D SDF for NP0204411 (12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol)

3D-SDF for NP0204411 (12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol)

PDB for NP0204411 (12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol)

3D PDB for NP0204411 (12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol)

SMILES for NP0204411 (12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol)

INCHI for NP0204411 (12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol)

Structure for NP0204411 (12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol)

3D Structure for NP0204411 (12-ethyl-6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-3-ol)