NP-MRD: Showing NP-Card for 2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate (NP0159940)

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Record Information

Version

1.0

Created at

2022-09-02 17:47:06 UTC

Updated at

2022-09-02 17:47:06 UTC

NP-MRD ID

NP0159940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate

Description

125187-54-4, Also known as emethallicin b, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 125187-54-4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219472D          

 48 55  0  0  0  0            999 V2000
   10.0477    4.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363    4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4946    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181    6.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530    6.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5644    6.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8409    6.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060    5.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7015    3.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9780    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 48  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022219472D          

 48 55  0  0  0  0            999 V2000
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    6.5601    2.3948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    3.3029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -0.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -0.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -3.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662    1.8982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    3.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959    2.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 29 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  2  0  0  0  0
 22 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
 15 48  1  0  0  0  0
 11 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(C(=O)OC1C=COC=C2CC34SSSSC5(CC6=CC=CC(OC(=O)CC7=CC=CC=C7)C6N5C3=O)C(=O)N4C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28N2O8S4/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-48-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2

> <INCHI_KEY>
DWIZDFTWKPAWJV-UHFFFAOYSA-N

> <FORMULA>
C34H28N2O8S4

> <MOLECULAR_WEIGHT>
720.84

> <EXACT_MASS>
720.072850566

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
68.28937536070555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
5.0495466156666655

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.989053256310394

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115788105689833

> <JCHEM_POLAR_SURFACE_AREA>
122.67999999999999

> <JCHEM_REFRACTIVITY>
183.0561

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]pentacosa-6,9,17,19-tetraen-5-yl hydroxy(phenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      18.756   7.521   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.241   7.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.725   9.251   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.723  10.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.207  11.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.206  13.047   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.720  12.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.236  11.317   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.238  10.145   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.243   6.627   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.759   5.176   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.274   4.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.790   3.447   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.791   2.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.277   2.553   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.993   1.658   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.519   2.331   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      12.532   1.243   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0      12.576   2.940   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0      12.246   4.470   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0      12.253   6.165   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      11.275   5.065   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.835   5.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.508   4.941   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.071   5.494   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.742   4.716   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.523   3.192   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.577   2.069   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.112   2.194   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.891   0.865   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.129  -0.473   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.589  -0.483   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.908  -1.802   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.448  -1.792   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.146  -3.140   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.925  -4.469   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.163  -5.808   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.623  -5.817   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.845  -4.489   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.606  -3.150   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.971   3.472   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.577   3.543   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      11.677   2.317   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.055   0.908   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.121   5.130   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.750   6.536   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      14.179   3.861   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      15.761   4.004   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   48                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   43   47                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   42   45                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   29   24   42                                                  
CONECT   42   41   22   43                                                  
CONECT   43   42   17   44                                                  
CONECT   44   43                                                            
CONECT   45   22   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   17   48                                                  
CONECT   48   47   15   11                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Value	Source
Emethallicin b	MeSH

Chemical Formula

C₃₄H₂₈N₂O₈S₄

Average Mass

720.8400 Da

Monoisotopic Mass

720.07285 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(C(=O)OC1C=COC=C2CC34SSSSC5(CC6=CC=CC(OC(=O)CC7=CC=CC=C7)C6N5C3=O)C(=O)N4C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H28N2O8S4/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-48-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2

InChI Key

DWIZDFTWKPAWJV-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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Indole or derivatives
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Dicarboxylic acid or derivatives
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Carboxamide group
Lactam
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Aromatic alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	3.89	ALOGPS
logS	-5.4	ALOGPS

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

2340364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083046

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate (NP0159940)

MOL for NP0159940 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

3D MOL for NP0159940 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

3D SDF for NP0159940 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

3D-SDF for NP0159940 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

PDB for NP0159940 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

3D PDB for NP0159940 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

SMILES for NP0159940 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

INCHI for NP0159940 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

Structure for NP0159940 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

3D Structure for NP0159940 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]pentacosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)