NP-MRD: Showing NP-Card for n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid (NP0269964)

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Record Information

Version

2.0

Created at

2022-09-08 15:36:17 UTC

Updated at

2022-09-08 15:36:18 UTC

NP-MRD ID

NP0269964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid

Description

Neopeltolide belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid was first documented in 2016 (PMID: 27023567). Based on a literature review a significant number of articles have been published on Neopeltolide (PMID: 32631529) (PMID: 31259993) (PMID: 30919530) (PMID: 30794394) (PMID: 30009295) (PMID: 29053565).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217362D          

 42 44  0  0  1  0            999 V2000
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 37 42  1  6  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082217362D          

 42 44  0  0  1  0            999 V2000
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    3.0789    0.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4914   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -4.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -3.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -3.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -2.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -2.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2539    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 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  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 24 25  1  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
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 35  2  0  0  0  0
 23 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  4 41  1  0  0  0  0
 37 42  1  6  0  0  0
 13 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0269964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H]1C[C@H](C[C@H](C)C[C@@H]2C[C@H](C[C@H](CC(=O)O1)O2)OC(=O)\C=C/CCC1=COC(\C=C/CN=C(O)OC)=N1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H46N2O9/c1-5-9-23-16-24(37-3)14-21(2)15-25-17-26(18-27(40-25)19-30(35)41-23)42-29(34)12-7-6-10-22-20-39-28(33-22)11-8-13-32-31(36)38-4/h7-8,11-12,20-21,23-27H,5-6,9-10,13-19H2,1-4H3,(H,32,36)/b11-8-,12-7-/t21-,23-,24-,25+,26+,27+/m0/s1

> <INCHI_KEY>
YRSJLYCTJWNTMF-KXXBBFITSA-N

> <FORMULA>
C31H46N2O9

> <MOLECULAR_WEIGHT>
590.714

> <EXACT_MASS>
590.320331069

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.738533453519665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2Z)-3-{4-[(3Z)-5-{[(1R,5S,7S,9S,11R,13R)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid

> <JCHEM_LOGP>
4.674065959641671

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.444631853141095

> <JCHEM_PKA_STRONGEST_BASIC>
1.530832284912374

> <JCHEM_POLAR_SURFACE_AREA>
138.91

> <JCHEM_REFRACTIVITY>
156.55120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z)-3-{4-[(3Z)-5-{[(1R,5S,7S,9S,11R,13R)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      11.137   7.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.367   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.827   5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.057   4.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.827   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.057   1.746   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.827   0.413   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.057  -0.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.517   1.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.747   0.413   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.517  -0.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.207   0.413   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.437   1.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897   1.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.127   3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.413   3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.183   1.746   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.413   0.413   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.723   1.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.493   0.413   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.723  -0.921   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.493  -2.255   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.723  -3.588   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.191  -3.749   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.871  -5.256   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.205  -6.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.366  -7.557   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.120  -8.462   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.287  -7.836   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.448  -6.305   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.855  -5.678   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.101  -6.583   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.016  -4.147   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.423  -3.520   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -3.349  -4.995   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.437   4.414   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.207   5.747   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.747   5.747   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.517   7.081   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.517   4.414   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.207   3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   41                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   26   23                                                       
CONECT   36   15   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    4                                                       
CONECT   42   37   13                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆N₂O₉

Average Mass

590.7140 Da

Monoisotopic Mass

590.32033 Da

IUPAC Name

N-[(2Z)-3-{4-[(3Z)-5-{[(1R,5S,7S,9S,11R,13R)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC[C@H]1C[C@H](C[C@H](C)C[C@@H]2C[C@H](C[C@H](CC(=O)O1)O2)OC(=O)\C=C/CCC1=COC(\C=C/CN=C(O)OC)=N1)OC

InChI Identifier

InChI=1S/C31H46N2O9/c1-5-9-23-16-24(37-3)14-21(2)15-25-17-26(18-27(40-25)19-30(35)41-23)42-29(34)12-7-6-10-22-20-39-28(33-22)11-8-13-32-31(36)38-4/h7-8,11-12,20-21,23-27H,5-6,9-10,13-19H2,1-4H3,(H,32,36)/b11-8-,12-7-/t21-,23-,24-,25+,26+,27+/m0/s1

InChI Key

YRSJLYCTJWNTMF-KXXBBFITSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
2,4-disubstituted 1,3-oxazole
Fatty acid ester
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Heteroaromatic compound
Methylcarbamate
Azole
Oxazole
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carbamic acid ester
Carboxylic acid ester
Lactone
Ether
Azacycle
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
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	4.67	ChemAxon
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	1.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.91 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	156.55 m³·mol⁻¹	ChemAxon
Polarizability	61.74 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

C00048799

Chemspider ID

21169051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23661650

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiong MQ, Chen T, Wang YX, Zhu XL, Yang GF: Design and synthesis of potent inhibitors of bc1 complex based on natural product neopeltolide. Bioorg Med Chem Lett. 2020 Aug 15;30(16):127324. doi: 10.1016/j.bmcl.2020.127324. Epub 2020 Jun 8. [PubMed:32631529 ]
Yanagi S, Sugai T, Noguchi T, Kawakami M, Sasaki M, Niwa S, Sugimoto A, Fuwa H: Fluorescence-labeled neopeltolide derivatives for subcellular localization imaging. Org Biomol Chem. 2019 Jul 17;17(28):6771-6776. doi: 10.1039/c9ob01276a. [PubMed:31259993 ]
Li J, Preinfalk A, Maulide N: Diastereo- and Enantioselective Access to Stereotriads through a Flexible Coupling of Substituted Aldehydes and Alkenes. Angew Chem Int Ed Engl. 2019 Apr 23;58(18):5887-5890. doi: 10.1002/anie.201900801. Epub 2019 Mar 27. [PubMed:30919530 ]
Zhu XL, Zhang R, Wu QY, Song YJ, Wang YX, Yang JF, Yang GF: Natural Product Neopeltolide as a Cytochrome bc1 Complex Inhibitor: Mechanism of Action and Structural Modification. J Agric Food Chem. 2019 Mar 13;67(10):2774-2781. doi: 10.1021/acs.jafc.8b06195. Epub 2019 Mar 4. [PubMed:30794394 ]
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LOTUS database [Link]

Showing NP-Card for n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid (NP0269964)

MOL for NP0269964 (n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

3D MOL for NP0269964 (n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

3D SDF for NP0269964 (n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

3D-SDF for NP0269964 (n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

PDB for NP0269964 (n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

3D PDB for NP0269964 (n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

SMILES for NP0269964 (n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

INCHI for NP0269964 (n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

Structure for NP0269964 (n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

3D Structure for NP0269964 (n-[(2z)-3-{4-[(3z)-5-{[(1r,5s,7s,9s,11r,13r)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)