NP-MRD: Showing NP-Card for 11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid (NP0285651)

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Record Information

Version

2.0

Created at

2022-09-09 13:54:50 UTC

Updated at

2022-09-09 13:54:50 UTC

NP-MRD ID

NP0285651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid

Description

SCHEMBL14652345 belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen. Based on a literature review very few articles have been published on SCHEMBL14652345.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215542D          

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M  END

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M  END


  Mrv1652309092215542D          

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  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  7 23  2  0  0  0  0
 11 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 37 41  2  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(C)=O)C1=C2N=C3C(=NC2=CC=C1)C(=CC1=C3C(C)C2=CC=CC3=C2N1C1=CC=CC(C(O)=O)=C1N3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H24N4O6/c1-14-17-7-4-11-22-30(17)36(23-12-6-9-19(31(38)39)27(23)34-22)24-13-20(32(40)41)28-29(25(14)24)35-26-18(15(2)42-16(3)37)8-5-10-21(26)33-28/h4-15,34H,1-3H3,(H,38,39)(H,40,41)

> <INCHI_KEY>
LNVCWDXFHRKZCR-UHFFFAOYSA-N

> <FORMULA>
C32H24N4O6

> <MOLECULAR_WEIGHT>
560.566

> <EXACT_MASS>
560.169584509

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
59.06546841548681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{21,29}.0^{23,28}]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid

> <JCHEM_LOGP>
6.959579818000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.751228799093594

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1463186893046515

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6897739362430365

> <JCHEM_POLAR_SURFACE_AREA>
141.95

> <JCHEM_REFRACTIVITY>
151.87169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{21,29}.0^{23,28}]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.337   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  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   1.540   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  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.669   4.620   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    7   11                                                  
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31   19   33                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   33   42                                                  
CONECT   42   41   30                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₄N₄O₆

Average Mass

560.5660 Da

Monoisotopic Mass

560.16958 Da

IUPAC Name

11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{21,29}.0^{23,28}]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(OC(C)=O)C1=C2N=C3C(=NC2=CC=C1)C(=CC1=C3C(C)C2=CC=CC3=C2N1C1=CC=CC(C(O)=O)=C1N3)C(O)=O

InChI Identifier

InChI=1S/C32H24N4O6/c1-14-17-7-4-11-22-30(17)36(23-12-6-9-19(31(38)39)27(23)34-22)24-13-20(32(40)41)28-29(25(14)24)35-26-18(15(2)42-16(3)37)8-5-10-21(26)33-28/h4-15,34H,1-3H3,(H,38,39)(H,40,41)

InChI Key

LNVCWDXFHRKZCR-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 triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Triarylamines

Alternative Parents

Substituents

Tertiary aromatic amine
Acridine
Benzoquinoline
Phenazine
Quinoline-7-carboxylic acid
Aminoquinoline
Diazanaphthalene
Quinoxaline
Tricarboxylic acid or derivatives
Pyrazine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
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	6.96	ChemAxon
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	141.95 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	151.87 m³·mol⁻¹	ChemAxon
Polarizability	59.07 Å³	ChemAxon
Number of Rings	7	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

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

71234587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid (NP0285651)

MOL for NP0285651 (11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid)

3D MOL for NP0285651 (11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid)

3D SDF for NP0285651 (11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid)

3D-SDF for NP0285651 (11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid)

PDB for NP0285651 (11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid)

3D PDB for NP0285651 (11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid)

SMILES for NP0285651 (11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid)

INCHI for NP0285651 (11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid)

Structure for NP0285651 (11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid)

3D Structure for NP0285651 (11-[1-(acetyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid)