NP-MRD: Showing NP-Card for 10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide (NP0244378)

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Record Information

Version

2.0

Created at

2022-09-07 05:09:22 UTC

Updated at

2022-09-07 05:09:23 UTC

NP-MRD ID

NP0244378

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide

Description

10,18,18-Trichloro-N-(1-hydroxy-3-methoxypropan-2-yl)-N-methyloctadec-4-enamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. 10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide is found in Moorea bouillonii. Based on a literature review very few articles have been published on 10,18,18-trichloro-N-(1-hydroxy-3-methoxypropan-2-yl)-N-methyloctadec-4-enamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207092D          

 30 29  0  0  0  0            999 V2000
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    5.2816    7.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072207092D          

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M  END
> <DATABASE_ID>
NP0244378

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC(CO)N(C)C(=O)CCC=CCCCCC(Cl)CCCCCCCC(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C23H42Cl3NO3/c1-27(21(18-28)19-30-2)23(29)17-13-9-4-3-6-10-14-20(24)15-11-7-5-8-12-16-22(25)26/h4,9,20-22,28H,3,5-8,10-19H2,1-2H3

> <INCHI_KEY>
VKISHKUYLSSBSY-UHFFFAOYSA-N

> <FORMULA>
C23H42Cl3NO3

> <MOLECULAR_WEIGHT>
486.94

> <EXACT_MASS>
485.2230273

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.20929966004587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,18,18-trichloro-N-(1-hydroxy-3-methoxypropan-2-yl)-N-methyloctadec-4-enamide

> <JCHEM_LOGP>
6.072682883666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.021450824962606

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0012263130419816

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
130.8885

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10,18,18-trichloro-N-(1-hydroxy-3-methoxypropan-2-yl)-N-methyloctadec-4-enamide

> <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       7.192  19.552   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.192  18.012   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.525  17.242   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.525  15.702   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.192  14.932   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.192  13.392   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.859  14.932   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.193  15.702   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.859  13.392   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.525  12.622   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.193  12.622   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.193  11.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.526  10.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      19.195   6.462   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      31.198   8.772   0.000  0.00  0.00          Cl+0
HETATM   30 Cl   UNK     0      29.864   6.462   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₂Cl₃NO₃

Average Mass

486.9400 Da

Monoisotopic Mass

485.22303 Da

IUPAC Name

10,18,18-trichloro-N-(1-hydroxy-3-methoxypropan-2-yl)-N-methyloctadec-4-enamide

Traditional Name

10,18,18-trichloro-N-(1-hydroxy-3-methoxypropan-2-yl)-N-methyloctadec-4-enamide

CAS Registry Number

Not Available

SMILES

COCC(CO)N(C)C(=O)CCC=CCCCCC(Cl)CCCCCCCC(Cl)Cl

InChI Identifier

InChI=1S/C23H42Cl3NO3/c1-27(21(18-28)19-30-2)23(29)17-13-9-4-3-6-10-14-20(24)15-11-7-5-8-12-16-22(25)26/h4,9,20-22,28H,3,5-8,10-19H2,1-2H3

InChI Key

VKISHKUYLSSBSY-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
Moorea bouillonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Tertiary carboxylic acid amide
Carboxamide group
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	6.07	ChemAxon
pKa (Strongest Acidic)	15.02	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	130.89 m³·mol⁻¹	ChemAxon
Polarizability	56.21 Å³	ChemAxon
Number of Rings	0	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

162814958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide (NP0244378)

MOL for NP0244378 (10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide)

3D MOL for NP0244378 (10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide)

3D SDF for NP0244378 (10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide)

3D-SDF for NP0244378 (10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide)

PDB for NP0244378 (10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide)

3D PDB for NP0244378 (10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide)

SMILES for NP0244378 (10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide)

INCHI for NP0244378 (10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide)

Structure for NP0244378 (10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide)

3D Structure for NP0244378 (10,18,18-trichloro-n-(1-hydroxy-3-methoxypropan-2-yl)-n-methyloctadec-4-enamide)