NP-MRD: Showing NP-Card for 1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone (NP0329197)

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Record Information

Version

2.0

Created at

2022-09-12 13:21:59 UTC

Updated at

2022-09-12 13:22:00 UTC

NP-MRD ID

NP0329197

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone

Description

1-{2-[Hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethan-1-one belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215222D          

 36 38  0  0  0  0            999 V2000
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   -2.5559    1.1270    0.0000 C   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


  Mrv1652309122215222D          

 36 38  0  0  0  0            999 V2000
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  2  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 24 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(Cl)CC(Cl)C=CC1OC1C(Cl)C(Cl)C(Cl)CC1OCOC(C(O)C2=NC(=CS2)C(C)=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H32Cl5NO5S/c1-4-13(25)7-14(26)5-6-17-23(35-17)20(29)19(28)15(27)8-18-11(2)22(34-10-33-18)21(32)24-30-16(9-36-24)12(3)31/h5-6,9,11,13-15,17-23,32H,4,7-8,10H2,1-3H3

> <INCHI_KEY>
RGMRJERYAWLGFL-UHFFFAOYSA-N

> <FORMULA>
C24H32Cl5NO5S

> <MOLECULAR_WEIGHT>
623.83

> <EXACT_MASS>
621.0443828

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
61.80519246842583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethan-1-one

> <JCHEM_LOGP>
5.645535593

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.461844830737927

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.12421283348319

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23783634279465293

> <JCHEM_POLAR_SURFACE_AREA>
81.18

> <JCHEM_REFRACTIVITY>
143.5395

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.438   6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.105   5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.105   4.414   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -7.438   3.644   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -4.771   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.771   2.104   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -6.105   1.334   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      -3.437   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104  -0.976   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.564  -0.976   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -2.667  -4.620   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       0.000  -6.160   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.248  -7.065   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.772  -8.530   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.677  -9.776   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.209  -9.615   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.051 -11.183   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.232  -8.530   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0       6.756  -7.065   0.000  0.00  0.00           S+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   27                                                       
CONECT   35   24   20   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂Cl₅NO₅S

Average Mass

623.8300 Da

Monoisotopic Mass

621.04438 Da

IUPAC Name

1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethan-1-one

Traditional Name

1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone

CAS Registry Number

Not Available

SMILES

CCC(Cl)CC(Cl)C=CC1OC1C(Cl)C(Cl)C(Cl)CC1OCOC(C(O)C2=NC(=CS2)C(C)=O)C1C

InChI Identifier

InChI=1S/C24H32Cl5NO5S/c1-4-13(25)7-14(26)5-6-17-23(35-17)20(29)19(28)15(27)8-18-11(2)22(34-10-33-18)21(32)24-30-16(9-36-24)12(3)31/h5-6,9,11,13-15,17-23,32H,4,7-8,10H2,1-3H3

InChI Key

RGMRJERYAWLGFL-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 aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
2,4-disubstituted 1,3-thiazole
Meta-dioxane
Heteroaromatic compound
Thiazole
Azole
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organonitrogen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Alcohol
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	5.65	ChemAxon
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.18 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	143.54 m³·mol⁻¹	ChemAxon
Polarizability	61.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162920573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone (NP0329197)

MOL for NP0329197 (1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone)

3D MOL for NP0329197 (1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone)

3D SDF for NP0329197 (1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone)

3D-SDF for NP0329197 (1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone)

PDB for NP0329197 (1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone)

3D PDB for NP0329197 (1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone)

SMILES for NP0329197 (1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone)

INCHI for NP0329197 (1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone)

Structure for NP0329197 (1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone)

3D Structure for NP0329197 (1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone)