NP-MRD: Showing NP-Card for 3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (NP0321540)

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Record Information

Version

2.0

Created at

2022-09-11 23:47:56 UTC

Updated at

2022-09-11 23:47:56 UTC

NP-MRD ID

NP0321540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Description

3,9,15-Tribenzyl-6-(butan-2-yl)-4,10,16-trimethyl-12,18-bis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is found in Cordyceps polyarthra. 3,9,15-Tribenzyl-6-(butan-2-yl)-4,10,16-trimethyl-12,18-bis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523112D          

 58 61  0  0  0  0            999 V2000
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    4.5375    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  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
 33 34  1  0  0  0  0
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 56 58  1  0  0  0  0
M  END

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
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   -1.9886   -4.1135   -1.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3576   -4.6760    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0321540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H59N3O9/c1-10-31(6)40-43(52)49(9)36(27-33-22-16-12-17-23-33)45(54)57-38(29(2)3)41(50)47(7)35(26-32-20-14-11-15-21-32)44(53)56-39(30(4)5)42(51)48(8)37(46(55)58-40)28-34-24-18-13-19-25-34/h11-25,29-31,35-40H,10,26-28H2,1-9H3

> <INCHI_KEY>
JQUGYVKOYKGIRB-UHFFFAOYSA-N

> <FORMULA>
C46H59N3O9

> <MOLECULAR_WEIGHT>
797.99

> <EXACT_MASS>
797.425130492

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.28885601518135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9,15-tribenzyl-6-(butan-2-yl)-4,10,16-trimethyl-12,18-bis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
7.715429457

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.24721095814643

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.767097294603012

> <JCHEM_PKA_STRONGEST_BASIC>
-5.86590876687321

> <JCHEM_POLAR_SURFACE_AREA>
139.83

> <JCHEM_REFRACTIVITY>
218.06990000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -8.002  10.780   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -10.669   6.160   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   56                                                  
CONECT   22   21   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   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   53                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   41   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    5   52                                                  
CONECT   52   51                                                            
CONECT   53   37   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   21   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₅₉N₃O₉

Average Mass

797.9900 Da

Monoisotopic Mass

797.42513 Da

IUPAC Name

3,9,15-tribenzyl-6-(butan-2-yl)-4,10,16-trimethyl-12,18-bis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C46H59N3O9/c1-10-31(6)40-43(52)49(9)36(27-33-22-16-12-17-23-33)45(54)57-38(29(2)3)41(50)47(7)35(26-32-20-14-11-15-21-32)44(53)56-39(30(4)5)42(51)48(8)37(46(55)58-40)28-34-24-18-13-19-25-34/h11-25,29-31,35-40H,10,26-28H2,1-9H3

InChI Key

JQUGYVKOYKGIRB-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

Species Name	Source	Reference
Cordyceps polyarthra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.67	ALOGPS
logP	7.72	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.77	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	139.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	218.07 m³·mol⁻¹	ChemAxon
Polarizability	86.29 Å³	ChemAxon
Number of Rings	4	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

73228382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (NP0321540)

MOL for NP0321540 (3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D MOL for NP0321540 (3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D SDF for NP0321540 (3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D-SDF for NP0321540 (3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

PDB for NP0321540 (3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D PDB for NP0321540 (3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

SMILES for NP0321540 (3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

INCHI for NP0321540 (3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

Structure for NP0321540 (3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D Structure for NP0321540 (3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)