NP-MRD: Showing NP-Card for 3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate (NP0190582)

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Record Information

Version

2.0

Created at

2022-09-04 07:16:57 UTC

Updated at

2022-09-04 07:16:57 UTC

NP-MRD ID

NP0190582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate

Description

3-(Bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate is found in Spongia zimocca. 3-(Bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
    8.0198    0.0778    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    0.1837    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    0.3080   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    0.6036    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    0.7281   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -0.2806   -0.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0815   -1.8935   -0.2800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -0.2781   -0.6535 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3251    1.0705   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    1.2445   -0.9809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2949    3.0124   -1.2329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    0.7934   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7054    1.8535    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    2.3216    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    3.4165    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    1.7281   -0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -0.4216    0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9713   -1.0677    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.1439    2.6198 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.3575   -0.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5310   -2.7885   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -3.6946   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -1.2855    0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9723   -0.0252    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    0.1517   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.7684    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    0.5273   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    1.7796   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -0.1533    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -0.5468   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.3887    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    1.7919   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    0.8019   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    0.4634   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067    3.2186    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    4.3915    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    3.4305    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -0.0775    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -1.8936    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -1.4377    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.0961   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -3.1493    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -2.9462   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -4.3604   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -3.0849   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -4.3606   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 23  1  0
 23  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  3  0
 17 20  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 21 42  1  0
 21 43  1  0
 20 41  1  6
  8 30  1  6
  9 31  1  0
  9 32  1  0
 10 33  1  6
 12 34  1  6
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  1
 18 39  1  0
 18 40  1  0
  6 29  1  1
  5 27  1  0
  5 28  1  0
  4 26  1  0
  3 25  1  0
  1 24  1  0
M  END


  Mrv1533004171503142D          

 23 23  0  0  0  0            999 V2000
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.1874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    0.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    2.3354    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.6221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   -0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -2.1101    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
  5  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  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0190582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(CC(Cl)C(OC(C)=O)C1CBr)C(Cl)CC=CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H23BrCl2O3/c1-4-6-7-8-13(19)16-9-14(20)17(22-11(3)21)12(10-18)15(5-2)23-16/h1,6-7,12-17H,5,8-10H2,2-3H3

> <INCHI_KEY>
ZRNIGMYDZPOFHS-UHFFFAOYSA-N

> <FORMULA>
C17H23BrCl2O3

> <MOLECULAR_WEIGHT>
426.17

> <EXACT_MASS>
424.020763

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
40.104676704746595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.2188838923333325

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1791667135589785

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
97.2009

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.933   4.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.599   4.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.986   1.876   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       0.161  -2.216   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.633   0.032   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.680   1.161   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.181   0.819   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.226   2.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.211   1.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.993   2.837   0.000  0.00  0.00           C+0
HETATM   16 Br   UNK     0      -0.763   4.359   0.000  0.00  0.00          Br+0
HETATM   17  C   UNK     0       4.830   0.032   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       5.878   1.161   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       5.284  -1.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.786  -1.782   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.240  -3.253   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.741  -3.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.242  -3.939   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
3-(Bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₃BrCl₂O₃

Average Mass

426.1700 Da

Monoisotopic Mass

424.02076 Da

IUPAC Name

3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate

Traditional Name

3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate

CAS Registry Number

Not Available

SMILES

CCC1OC(CC(Cl)C(OC(C)=O)C1CBr)C(Cl)CC=CC#C

InChI Identifier

InChI=1S/C17H23BrCl2O3/c1-4-6-7-8-13(19)16-9-14(20)17(22-11(3)21)12(10-18)15(5-2)23-16/h1,6-7,12-17H,5,8-10H2,2-3H3

InChI Key

ZRNIGMYDZPOFHS-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
Spongia zimocca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Acetylide
Oxacycle
Organobromide
Organohalogen compound
Alkyl halide
Alkyl chloride
Alkyl bromide
Organic oxygen compound
Organochloride
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	5.03	ALOGPS
logP	4.22	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.2 m³·mol⁻¹	ChemAxon
Polarizability	40.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

72739453

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate (NP0190582)

MOL for NP0190582 (3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate)

3D MOL for NP0190582 (3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate)

3D SDF for NP0190582 (3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate)

3D-SDF for NP0190582 (3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate)

PDB for NP0190582 (3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate)

3D PDB for NP0190582 (3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate)

SMILES for NP0190582 (3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate)

INCHI for NP0190582 (3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate)

Structure for NP0190582 (3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate)

3D Structure for NP0190582 (3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-yn-1-yl)-2-ethyloxepan-4-yl acetate)