NP-MRD: Showing NP-Card for 16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone (NP0227940)

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Record Information

Version

2.0

Created at

2022-09-06 07:25:57 UTC

Updated at

2022-09-06 07:25:58 UTC

NP-MRD ID

NP0227940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone

Description

16-Benzyl-13-(butan-2-yl)-8-hydroxy-2,7,12-trimethyl-6-pentyl-3,10-bis(propan-2-yl)-1H,2H,3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. 16-Benzyl-13-(butan-2-yl)-8-hydroxy-2,7,12-trimethyl-6-pentyl-3,10-bis(propan-2-yl)-1H,2H,3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251512092D          

 53 55  0  0  0  0            999 V2000
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4221   -4.1714    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
  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
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 16 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 30 31  1  0  0  0  0
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 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
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 47 48  2  0  0  0  0
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  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
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 48111  1  0
 48112  1  0
M  END


  Mrv1533004251512092D          

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   10.7346   -2.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
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 34 35  2  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1OC(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)OC(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)C1C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H64N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)44(10)35(27(7)12-2)41(51)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)43(9)34(26(5)6)40(50)52-31/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46)

> <INCHI_KEY>
CQEZMRWKVFFGKE-UHFFFAOYSA-N

> <FORMULA>
C41H64N4O8

> <MOLECULAR_WEIGHT>
740.983

> <EXACT_MASS>
740.472415037

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
82.1877448662993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-benzyl-13-(butan-2-yl)-2,7,12-trimethyl-6-pentyl-3,10-bis(propan-2-yl)-octadecahydro-1H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.206643816666665

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.395412441760758

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.599892545347561

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0963281584101097

> <JCHEM_POLAR_SURFACE_AREA>
142.63

> <JCHEM_REFRACTIVITY>
201.09990000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-benzyl-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-decahydro-3H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      14.637  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.165  -3.088   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.957  -4.614   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.671  -2.768   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.702  -1.624   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.109  -2.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.948  -3.782   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      18.441  -4.102   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      17.411  -5.246   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.875  -5.132   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.654  -7.729   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005  -6.988   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.038  -5.448   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.388  -4.707   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.705  -5.506   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.671  -7.046   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.321  -7.787   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.536 -10.941   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      14.670 -11.550   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      15.297 -12.957   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      12.003 -10.010   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.138  -7.861   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    6   50                                                  
CONECT   50   49                                                            
CONECT   51   45   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄N₄O₈

Average Mass

740.9830 Da

Monoisotopic Mass

740.47242 Da

IUPAC Name

16-benzyl-13-(butan-2-yl)-2,7,12-trimethyl-6-pentyl-3,10-bis(propan-2-yl)-octadecahydro-1H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

Traditional Name

16-benzyl-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-decahydro-3H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCCCCC1OC(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)OC(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)C1C)C(C)C

InChI Identifier

InChI=1S/C41H64N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)44(10)35(27(7)12-2)41(51)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)43(9)34(26(5)6)40(50)52-31/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46)

InChI Key

CQEZMRWKVFFGKE-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 phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Phenanthrolines

Sub Class

Not Available

Direct Parent

Phenanthrolines

Alternative Parents

Substituents

1,7-phenanthroline
Pyrrolo[4,3,2-de]quinoline
Pyrroloquinoline
Indole or derivatives
Aryl ketone
Tetrahydropyridine
Vinylogous thioester
Alpha-haloketone
Heteroaromatic compound
Pyrrole
Thiolane
Ketimine
Ketone
Thioenolether
Cyclic ketone
Enamine
Azacycle
Bromoalkene
Haloalkene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hemithioaminal
Vinyl halide
Vinyl bromide
Organooxygen compound
Organonitrogen compound
Organobromide
Hydrocarbon derivative
Carbonyl group
Amine
Imine
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organohalogen 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	4.98	ALOGPS
logP	6.21	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	142.63 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	201.1 m³·mol⁻¹	ChemAxon
Polarizability	82.19 Å³	ChemAxon
Number of Rings	3	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

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

75091441

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone (NP0227940)

MOL for NP0227940 (16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D MOL for NP0227940 (16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D SDF for NP0227940 (16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D-SDF for NP0227940 (16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

PDB for NP0227940 (16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D PDB for NP0227940 (16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

SMILES for NP0227940 (16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

INCHI for NP0227940 (16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

Structure for NP0227940 (16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D Structure for NP0227940 (16-benzyl-8-hydroxy-3,10-diisopropyl-2,7,12-trimethyl-6-pentyl-13-(sec-butyl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)