NP-MRD: Showing NP-Card for 3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone (NP0250909)

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Record Information

Version

2.0

Created at

2022-09-07 13:54:42 UTC

Updated at

2022-09-07 13:54:43 UTC

NP-MRD ID

NP0250909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone

Description

Based on a literature review very few articles have been published on 3,9-dibenzyl-17-hydroxy-4,10-dimethyl-15-(2-methylpropyl)-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215542D          

 53 55  0  0  0  0            999 V2000
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  5 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072215542D          

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   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 C   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
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 14 16  1  0  0  0  0
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 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 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
 37 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0250909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H57N3O9/c1-24(2)21-30-39(48)52-34(26(5)6)37(46)44(10)32(23-29-19-15-12-16-20-29)41(50)53-35(27(7)8)38(47)43(9)31(22-28-17-13-11-14-18-28)40(49)51-33(25(3)4)36(45)42-30/h11-20,24-27,30-35H,21-23H2,1-10H3,(H,42,45)

> <INCHI_KEY>
NNSMCJXCEMTDJF-UHFFFAOYSA-N

> <FORMULA>
C41H57N3O9

> <MOLECULAR_WEIGHT>
735.919

> <EXACT_MASS>
735.409480427

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.06267910403463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9-dibenzyl-17-hydroxy-4,10-dimethyl-15-(2-methylpropyl)-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone

> <JCHEM_LOGP>
7.464572642

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.977906398047327

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.58301830577308

> <JCHEM_PKA_STRONGEST_BASIC>
0.43332539513640195

> <JCHEM_POLAR_SURFACE_AREA>
152.11

> <JCHEM_REFRACTIVITY>
198.1485

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.668  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
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   37                                                       
CONECT   43   35   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   47   52                                                       
CONECT   52   51    5   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₇N₃O₉

Average Mass

735.9190 Da

Monoisotopic Mass

735.40948 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C41H57N3O9/c1-24(2)21-30-39(48)52-34(26(5)6)37(46)44(10)32(23-29-19-15-12-16-20-29)41(50)53-35(27(7)8)38(47)43(9)31(22-28-17-13-11-14-18-28)40(49)51-33(25(3)4)36(45)42-30/h11-20,24-27,30-35H,21-23H2,1-10H3,(H,42,45)

InChI Key

NNSMCJXCEMTDJF-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

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

9483609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11308639

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-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone (NP0250909)

MOL for NP0250909 (3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

3D MOL for NP0250909 (3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

3D SDF for NP0250909 (3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

3D-SDF for NP0250909 (3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

PDB for NP0250909 (3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

3D PDB for NP0250909 (3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

SMILES for NP0250909 (3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

INCHI for NP0250909 (3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

Structure for NP0250909 (3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

3D Structure for NP0250909 (3,9-dibenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)