NP-MRD: Showing NP-Card for 5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate (NP0285622)

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Record Information

Version

2.0

Created at

2022-09-09 13:52:32 UTC

Updated at

2022-09-09 13:52:32 UTC

NP-MRD ID

NP0285622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate

Description

5-{8-Chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review very few articles have been published on 5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215522D          

 42 46  0  0  0  0            999 V2000
    8.3763   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8053   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    0.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197   -0.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2342   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2342    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9487   -0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9487   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3776    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3776    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921    2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921    3.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3776    3.5954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8066    3.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8066    4.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5210    3.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3057    3.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0960    3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0921    0.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3763   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6619    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3763    0.7079    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
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  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
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 13 36  1  0  0  0  0
  3 37  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092215522D          

 42 46  0  0  0  0            999 V2000
    8.3763   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2031    3.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6111    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0960    3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9466    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7671    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4617    1.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6412    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1563    0.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3057    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5210    2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8066    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8066    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921    0.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3763   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3763    0.7079    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  2  0  0  0  0
  4  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
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 13 36  1  0  0  0  0
  3 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
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C(=O)OC(C)C(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC4(O)C(C3C2=CO1)C(=O)OC(C)C4C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H35ClO9/c1-16(18(3)40-30(36)27(38-6)20-10-8-7-9-11-20)12-13-21-14-22-23(15-39-21)24-25-29(35)41-19(4)17(2)32(25,37)42-31(24,5)28(34)26(22)33/h7-19,24-25,27,37H,1-6H3

> <INCHI_KEY>
YGYZBXBBPDYHSJ-UHFFFAOYSA-N

> <FORMULA>
C32H35ClO9

> <MOLECULAR_WEIGHT>
599.07

> <EXACT_MASS>
598.1969604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.16114958105744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate

> <JCHEM_LOGP>
4.325253661333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.875981621583254

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.27776174364656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993294952916148

> <JCHEM_POLAR_SURFACE_AREA>
117.59000000000002

> <JCHEM_REFRACTIVITY>
156.33409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl methoxy(phenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      15.636  -3.299   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.970  -2.529   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.970  -0.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.303  -0.219   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.303   1.321   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      19.637  -0.989   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.971  -0.219   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.971   1.321   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.304  -0.989   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.304  -2.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.638  -0.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.638   1.321   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.972   2.091   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.972   3.631   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.305   4.401   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.305   5.941   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      24.972   6.711   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      27.639   6.711   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.639   8.251   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.973   5.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.134   7.473   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.437   6.417   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      31.342   5.171   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      32.112   6.505   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      32.874   5.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.779   6.256   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.500   3.604   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.032   3.443   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      32.595   2.358   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      31.064   2.519   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      30.158   1.273   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      30.437   3.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.973   4.401   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.639   3.631   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.639   2.091   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.305   1.321   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.636  -0.219   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.302  -0.989   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.968  -0.219   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.968   1.321   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.302   2.091   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.636   1.321   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   33                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   32                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32   20   34                                                  
CONECT   34   33   15   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   13                                                       
CONECT   37    3   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0,.0,]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetic acid	Generator

Chemical Formula

C₃₂H₃₅ClO₉

Average Mass

599.0700 Da

Monoisotopic Mass

598.19696 Da

IUPAC Name

5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate

Traditional Name

5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl methoxy(phenyl)acetate

CAS Registry Number

Not Available

SMILES

COC(C(=O)OC(C)C(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC4(O)C(C3C2=CO1)C(=O)OC(C)C4C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H35ClO9/c1-16(18(3)40-30(36)27(38-6)20-10-8-7-9-11-20)12-13-21-14-22-23(15-39-21)24-25-29(35)41-19(4)17(2)32(25,37)42-31(24,5)28(34)26(22)33/h7-19,24-25,27,37H,1-6H3

InChI Key

YGYZBXBBPDYHSJ-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 benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Cyclohexenone
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Dicarboxylic acid or derivatives
Alpha-haloketone
Alpha-chloroketone
Tetrahydrofuran
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
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	4.33	ChemAxon
pKa (Strongest Acidic)	11.28	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.33 m³·mol⁻¹	ChemAxon
Polarizability	62.16 Å³	ChemAxon
Number of Rings	5	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

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

162913925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate (NP0285622)

MOL for NP0285622 (5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate)

3D MOL for NP0285622 (5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate)

3D SDF for NP0285622 (5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate)

3D-SDF for NP0285622 (5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate)

PDB for NP0285622 (5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate)

3D PDB for NP0285622 (5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate)

SMILES for NP0285622 (5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate)

INCHI for NP0285622 (5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate)

Structure for NP0285622 (5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate)

3D Structure for NP0285622 (5-{8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl}-3-methylpent-4-en-2-yl 2-methoxy-2-phenylacetate)