NP-MRD: Showing NP-Card for 12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene (NP0158497)

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Record Information

Version

2.0

Created at

2022-09-02 16:06:09 UTC

Updated at

2022-09-02 16:06:09 UTC

NP-MRD ID

NP0158497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene

Description

12-Ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,8-tetraene belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. 12-Ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,8-tetraene is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506482D          

 42 51  0  0  0  0            999 V2000
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 37 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241506482D          

 42 51  0  0  0  0            999 V2000
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   -1.0499   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -0.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    0.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657   -2.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504   -0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9086   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    1.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    2.0125    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 21 30  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 35  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  2  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
  8 42  1  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CN2CCC34C2CC1C(CC1=CC=CC2=C1NC1C(=C)C5CC6N(CCC216)CC5CC)C3=NC1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C38H46N4/c1-4-23-20-41-16-14-38-30-11-8-9-25(34(30)40-35(38)22(3)26(23)18-32(38)41)17-28-27-19-33-37(13-15-42(33)21-24(27)5-2)29-10-6-7-12-31(29)39-36(28)37/h6-12,23-24,26-28,32-33,35,40H,3-5,13-21H2,1-2H3

> <INCHI_KEY>
ZOKATMGICWFWCT-UHFFFAOYSA-N

> <FORMULA>
C38H46N4

> <MOLECULAR_WEIGHT>
558.814

> <EXACT_MASS>
558.372247497

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.17907573552021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
6.556592301000001

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.91891065545147

> <JCHEM_PKA_STRONGEST_BASIC>
11.064254375729503

> <JCHEM_POLAR_SURFACE_AREA>
30.869999999999997

> <JCHEM_REFRACTIVITY>
174.46339999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.259  -4.611   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.094  -3.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.384  -2.091   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.960  -1.598   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.341  -0.021   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.193   1.355   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.204   2.586   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.604   2.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.031   0.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.103  -0.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.952  -1.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.794   0.472   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.333   0.429   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.066  -0.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.259  -2.238   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.991  -3.593   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.530  -3.636   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.337  -2.324   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.605  -0.969   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.697   0.127   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.114  -0.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.616   0.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.621   1.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.116  -0.551   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.378  -1.429   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.429  -2.577   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.203  -3.844   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.878  -4.764   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.604  -3.821   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.969  -2.192   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.779  -3.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.218  -1.842   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.721  -1.506   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.763  -2.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.037   1.993   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.678   3.441   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.564   4.520   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.571   6.060   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.759   6.837   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.096   6.073   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.104   4.533   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.774   3.757   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   35   42                                             
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   18   21   26                                             
CONECT   31   27   32                                                       
CONECT   32   31   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   12    8   36                                                  
CONECT   36   35   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    8   37                                                  
MASTER        0    0    0    0    0    0    0    0   42    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆N₄

Average Mass

558.8140 Da

Monoisotopic Mass

558.37225 Da

IUPAC Name

12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1CN2CCC34C2CC1C(CC1=CC=CC2=C1NC1C(=C)C5CC6N(CCC216)CC5CC)C3=NC1=CC=CC=C41

InChI Identifier

InChI=1S/C38H46N4/c1-4-23-20-41-16-14-38-30-11-8-9-25(34(30)40-35(38)22(3)26(23)18-32(38)41)17-28-27-19-33-37(13-15-42(33)21-24(27)5-2)29-10-6-7-12-31(29)39-36(28)37/h6-12,23-24,26-28,32-33,35,40H,3-5,13-21H2,1-2H3

InChI Key

ZOKATMGICWFWCT-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 strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Carbazole
3-alkylindole
Indole or derivatives
Dihydroindole
Indolizidine
Aralkylamine
Secondary aliphatic/aromatic amine
Piperidine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Ketimine
Tertiary aliphatic amine
Tertiary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Secondary amine
Organonitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Imine
Organic nitrogen 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	6.12	ALOGPS
logP	6.56	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	17.92	ChemAxon
pKa (Strongest Basic)	11.06	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	30.87 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	174.46 m³·mol⁻¹	ChemAxon
Polarizability	66.18 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

Not Available

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-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene (NP0158497)

MOL for NP0158497 (12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene)

3D MOL for NP0158497 (12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene)

3D SDF for NP0158497 (12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene)

3D-SDF for NP0158497 (12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene)

PDB for NP0158497 (12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene)

3D PDB for NP0158497 (12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene)

SMILES for NP0158497 (12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene)

INCHI for NP0158497 (12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene)

Structure for NP0158497 (12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene)

3D Structure for NP0158497 (12-ethyl-10-({12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-6-yl}methyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraene)