NP-MRD: Showing NP-Card for n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid (NP0322338)

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Record Information

Version

2.0

Created at

2022-09-12 01:03:27 UTC

Updated at

2022-09-12 01:03:27 UTC

NP-MRD ID

NP0322338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid

Description

N-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]Tetracosan-7-yl}ethanimidic acid belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid is found in Solanum pubescens. N-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]Tetracosan-7-yl}ethanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507262D          

 33 38  0  0  0  0            999 V2000
    4.0885   -2.2681    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
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  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241507262D          

 33 38  0  0  0  0            999 V2000
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   14.0892   -3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156   -4.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865   -3.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -2.7263    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
  4  6  1  0  0  0  0
  6  7  1  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
 10 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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 10 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(O)CC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48N2O2/c1-16-12-25(33)27-17(2)26-24(31(27)15-16)14-23-21-7-6-19-13-20(30-18(3)32)8-10-28(19,4)22(21)9-11-29(23,26)5/h16-17,19-27,33H,6-15H2,1-5H3,(H,30,32)

> <INCHI_KEY>
BGEMDFWGRZNPCG-UHFFFAOYSA-N

> <FORMULA>
C29H48N2O2

> <MOLECULAR_WEIGHT>
456.715

> <EXACT_MASS>
456.371578794

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.52114171734975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}acetamide

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.9251759023333355

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.02784614493369

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.583519993084128

> <JCHEM_PKA_STRONGEST_BASIC>
12.006258945604985

> <JCHEM_POLAR_SURFACE_AREA>
52.57

> <JCHEM_REFRACTIVITY>
132.47019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

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       7.632  -4.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.648  -5.391   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.154  -6.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.171  -8.006   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.677  -9.465   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.681  -7.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.916  -8.625   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.897 -10.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.172  -7.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.715  -6.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.972  -5.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.206  -6.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.716  -5.994   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.210  -4.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.720  -4.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.737  -5.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.247  -5.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.263  -6.246   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.769  -7.705   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.259  -8.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.243  -6.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.749  -8.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.733  -7.151   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.239  -8.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.729  -8.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.712  -7.754   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.069  -9.153   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      23.773  -5.944   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      24.790  -7.102   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.300  -6.800   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      24.296  -8.560   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      11.175  -6.246   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.158  -5.089   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   32                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   13   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    9   12   27                                             
CONECT   27   26                                                            
CONECT   28   18   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   10    6   33                                                  
CONECT   33   32    2                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Value	Source
N-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0,.0,.0,.0,]tetracosan-7-yl}ethanimidate	Generator
N-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidate	Generator

Chemical Formula

C₂₉H₄₈N₂O₂

Average Mass

456.7150 Da

Monoisotopic Mass

456.37158 Da

IUPAC Name

N-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}acetamide

Traditional Name

N-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}acetamide

CAS Registry Number

Not Available

SMILES

CC1C2C(O)CC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)NC(C)=O

InChI Identifier

InChI=1S/C29H48N2O2/c1-16-12-25(33)27-17(2)26-24(31(27)15-16)14-23-21-7-6-19-13-20(30-18(3)32)8-10-28(19,4)22(21)9-11-29(23,26)5/h16-17,19-27,33H,6-15H2,1-5H3,(H,30,32)

InChI Key

BGEMDFWGRZNPCG-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
Solanum pubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Ketone
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	4.16	ALOGPS
logP	3.93	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	12.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.57 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.47 m³·mol⁻¹	ChemAxon
Polarizability	56.52 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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 n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid (NP0322338)

MOL for NP0322338 (n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid)

3D MOL for NP0322338 (n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid)

3D SDF for NP0322338 (n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid)

3D-SDF for NP0322338 (n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid)

PDB for NP0322338 (n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid)

3D PDB for NP0322338 (n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid)

SMILES for NP0322338 (n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid)

INCHI for NP0322338 (n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid)

Structure for NP0322338 (n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid)

3D Structure for NP0322338 (n-{18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}ethanimidic acid)