NP-MRD: Showing NP-Card for (1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione (NP0259842)

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Record Information

Version

2.0

Created at

2022-09-08 01:50:40 UTC

Updated at

2022-09-08 01:50:40 UTC

NP-MRD ID

NP0259842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione

Description

WF-1360F belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione was first documented in 2013 (PMID: 23610073). Based on a literature review very few articles have been published on WF-1360F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203502D          

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M  END

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M  END


  Mrv1652309082203502D          

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    5.9199    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    5.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    6.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509    7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778    8.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533    8.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390    9.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6811    8.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022    7.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5323    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    3.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0220    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    2.5929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    1.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5839    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6137    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    1.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    1.5321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3682    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    2.4161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2455    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    4.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 20 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 32 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2C=C[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C\C=C\C(=O)O1)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C35H47NO8/c1-21(16-27-20-41-25(5)36-27)10-8-11-23(3)34(40-7)24(4)29-19-30(37)35(6)31(44-35)15-14-22(2)28-17-26(18-33(39)42-28)12-9-13-32(38)43-29/h8-11,13-16,20,22,24,26,28-31,34,37H,12,17-19H2,1-7H3/b10-8+,13-9+,15-14?,21-16+,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1

> <INCHI_KEY>
HZCHLCHTTHJHIL-ZIVAJGJSSA-N

> <FORMULA>
C35H47NO8

> <MOLECULAR_WEIGHT>
609.76

> <EXACT_MASS>
609.330167477

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.73170115358165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0^{5,7}]icosa-3,13-diene-12,18-dione

> <JCHEM_LOGP>
4.7379829949999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.286711701245757

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.824293098525214

> <JCHEM_PKA_STRONGEST_BASIC>
0.5795832593381149

> <JCHEM_POLAR_SURFACE_AREA>
120.62000000000002

> <JCHEM_REFRACTIVITY>
170.41700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0^{5,7}]icosa-3,13-diene-12,18-dione

> <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       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.574   9.350   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.098   9.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.050  10.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.575  10.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.479  11.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.432  12.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.956  12.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.908  13.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.433  13.750   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.385  14.960   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.966  16.442   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.246  17.298   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.456  16.346   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.938  16.765   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      17.924  14.901   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.194   7.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.717   6.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.241   6.270   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.813   4.840   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.860   3.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.290   4.202   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.384   3.410   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.432   2.200   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.479   0.990   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.955   1.210   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.383   2.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.859   2.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.287   4.290   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.763   4.510   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.192   5.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.144   7.150   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.621   8.140   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.049   9.570   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.145   7.920   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.811   3.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.382   1.870   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.429   0.660   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.906   1.650   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   12                                                       
CONECT   18    3   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   24   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   20                                                       
CONECT   41   34   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   32                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₇NO₈

Average Mass

609.7600 Da

Monoisotopic Mass

609.33017 Da

IUPAC Name

(1R,2R,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0^{5,7}]icosa-3,13-diene-12,18-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2C=C[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C\C=C\C(=O)O1)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1

InChI Identifier

InChI=1S/C35H47NO8/c1-21(16-27-20-41-25(5)36-27)10-8-11-23(3)34(40-7)24(4)29-19-30(37)35(6)31(44-35)15-14-22(2)28-17-26(18-33(39)42-28)12-9-13-32(38)43-29/h8-11,13-16,20,22,24,26,28-31,34,37H,12,17-19H2,1-7H3/b10-8+,13-9+,15-14?,21-16+,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1

InChI Key

HZCHLCHTTHJHIL-ZIVAJGJSSA-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 terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Macrolide
Monoterpenoid
Aromatic monoterpenoid
Delta_valerolactone
Delta valerolactone
2,4-disubstituted 1,3-oxazole
Oxane
Dicarboxylic acid or derivatives
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxazole
Azole
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	4.74	ChemAxon
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.62 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.42 m³·mol⁻¹	ChemAxon
Polarizability	67.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

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PubChem Compound

139586645

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References

General References

Neuhaus CM, Liniger M, Stieger M, Altmann KH: Total synthesis of the tubulin inhibitor WF-1360F based on macrocycle formation through ring-closing alkyne metathesis. Angew Chem Int Ed Engl. 2013 May 27;52(22):5866-70. doi: 10.1002/anie.201300576. Epub 2013 Apr 22. [PubMed:23610073 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione (NP0259842)

MOL for NP0259842 ((1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione)

3D MOL for NP0259842 ((1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione)

3D SDF for NP0259842 ((1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione)

3D-SDF for NP0259842 ((1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione)

PDB for NP0259842 ((1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione)

3D PDB for NP0259842 ((1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione)

SMILES for NP0259842 ((1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione)

INCHI for NP0259842 ((1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione)

Structure for NP0259842 ((1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione)

3D Structure for NP0259842 ((1r,2r,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione)