NP-MRD: Showing NP-Card for (8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile (NP0280076)

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Record Information

Version

2.0

Created at

2022-09-09 05:41:29 UTC

Updated at

2022-09-09 05:41:29 UTC

NP-MRD ID

NP0280076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile

Description

Mycalenitrile 10 belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. Based on a literature review very few articles have been published on Mycalenitrile 10.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207412D          

 32 32  0  0  0  0            999 V2000
    1.8178   -5.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -5.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -5.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -7.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -8.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -9.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6770  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632   -9.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   -9.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9827  -10.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8032  -10.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2881   -9.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4306  -10.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  1  0  0  0  0
 26 32  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092207412D          

 32 32  0  0  0  0            999 V2000
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    1.1033   -5.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0  0  0  0
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M  END
> <DATABASE_ID>
NP0280076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=CC1=CC=C(CCCCCCCCCCCCCCC\C=C/CCCCCCC#N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H48N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h8,10,24-25,27,31H,1-7,9,11-23H2/b10-8-

> <INCHI_KEY>
RSFDDMBUDZPFDA-NTMALXAHSA-N

> <FORMULA>
C29H48N2O

> <MOLECULAR_WEIGHT>
440.716

> <EXACT_MASS>
440.376664174

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.42388724931025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile

> <JCHEM_LOGP>
9.56401319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.279060377486768

> <JCHEM_PKA_STRONGEST_BASIC>
-7.48043729834467

> <JCHEM_POLAR_SURFACE_AREA>
56.65

> <JCHEM_REFRACTIVITY>
139.9353

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile

> <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  N   UNK     0       3.393  -9.424   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.060 -10.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.726 -10.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.726 -12.504   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.608 -13.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.608 -14.814   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.942 -15.584   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.942 -17.124   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.275 -17.894   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.275 -19.434   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.942 -20.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.608 -19.434   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.726 -20.204   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.060 -19.434   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.393 -20.204   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.727 -19.434   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.061 -20.204   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.394 -19.434   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.728 -20.204   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.062 -19.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.395 -20.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.729 -19.434   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.063 -20.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.396 -19.434   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.730 -20.204   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.064 -19.434   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.225 -17.902   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.731 -17.582   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.501 -18.916   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.033 -19.077   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.938 -17.831   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      19.471 -20.060   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   26                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈N₂O

Average Mass

440.7160 Da

Monoisotopic Mass

440.37666 Da

IUPAC Name

(8Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile

Traditional Name

(8Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile

CAS Registry Number

Not Available

SMILES

O=CC1=CC=C(CCCCCCCCCCCCCCC\C=C/CCCCCCC#N)N1

InChI Identifier

InChI=1S/C29H48N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h8,10,24-25,27,31H,1-7,9,11-23H2/b10-8-

InChI Key

RSFDDMBUDZPFDA-NTMALXAHSA-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 aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-aldehydes

Alternative Parents

Substituents

Aryl-aldehyde
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Nitrile
Carbonitrile
Organic nitrogen compound
Cyanide
Organic oxide
Hydrocarbon derivative
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	9.56	ChemAxon
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.65 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	139.94 m³·mol⁻¹	ChemAxon
Polarizability	58.42 Å³	ChemAxon
Number of Rings	1	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

24661960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44604942

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile (NP0280076)

MOL for NP0280076 ((8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile)

3D MOL for NP0280076 ((8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile)

3D SDF for NP0280076 ((8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile)

3D-SDF for NP0280076 ((8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile)

PDB for NP0280076 ((8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile)

3D PDB for NP0280076 ((8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile)

SMILES for NP0280076 ((8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile)

INCHI for NP0280076 ((8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile)

Structure for NP0280076 ((8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile)

3D Structure for NP0280076 ((8z)-24-(5-formyl-1h-pyrrol-2-yl)tetracos-8-enenitrile)