NP-MRD: Showing NP-Card for (2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (NP0282842)

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Record Information

Version

2.0

Created at

2022-09-09 09:50:21 UTC

Updated at

2022-09-09 09:50:21 UTC

NP-MRD ID

NP0282842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

Description

(2S,3S,4S,7R,8S,11R,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is found in Penicillium urticae. Based on a literature review very few articles have been published on (2S,3S,4S,7R,8S,11R,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211502D          

 43 43  0  0  1  0            999 V2000
    7.3914   -6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309092211502D          

 43 43  0  0  1  0            999 V2000
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    7.3914   -7.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -7.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2493   -9.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2493   -9.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9638   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6783   -9.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6783   -9.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3927   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1072   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8217   -8.6888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8217   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5361   -9.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5361   -9.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2506   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2506   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9651   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6796   -8.6888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6796   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3940   -9.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3940   -9.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1085   -8.6888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1085   -7.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8230   -9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5374   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5374   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2519   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9664   -8.6888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9664   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4345   -8.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6061   -7.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9866   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8070   -9.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5741  -10.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7671   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1540  -10.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -7.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348   -7.8638    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C(C=C)=C/C(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@@H](C)C(=O)C[C@H](O)[C@H](C)[C@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19-,20-,21-,23+,26+,27+,29-/m1/s1

> <INCHI_KEY>
VAIBGAONSFVVKI-BGKFHZPYSA-N

> <FORMULA>
C33H50O10

> <MOLECULAR_WEIGHT>
606.753

> <EXACT_MASS>
606.34039781

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.74594341939367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,7R,8S,11R,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

> <JCHEM_LOGP>
5.040608567333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.506207178149943

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.845054915761747

> <JCHEM_PKA_STRONGEST_BASIC>
-2.892113845947738

> <JCHEM_POLAR_SURFACE_AREA>
164.5

> <JCHEM_REFRACTIVITY>
162.19890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,7R,8S,11R,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

> <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      13.797 -12.369   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.797 -13.909   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.131 -14.679   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.131 -16.219   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.465 -16.989   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.465 -18.529   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.798 -16.219   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.132 -16.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.132 -18.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.466 -16.219   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.799 -16.989   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.799 -18.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.133 -16.219   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.467 -16.989   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.800 -16.219   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      25.800 -14.679   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      27.134 -16.989   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.134 -18.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.468 -16.219   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.468 -14.679   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      29.801 -16.989   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.135 -16.219   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      31.135 -14.679   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      32.469 -16.989   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.469 -18.529   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.803 -16.219   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.803 -14.679   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      35.136 -16.989   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      36.470 -16.219   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      36.470 -14.679   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      37.804 -16.989   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.137 -16.219   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      39.137 -14.679   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      40.471 -16.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.878 -16.363   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.198 -14.856   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.908 -17.507   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      44.440 -17.346   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      42.138 -18.841   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      40.632 -18.521   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      39.487 -19.551   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.465 -13.909   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.798 -14.679   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40                                                            
CONECT   42    3   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,7R,8S,11R,13R,16E)-17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoic acid	Generator

Chemical Formula

C₃₃H₅₀O₁₀

Average Mass

606.7530 Da

Monoisotopic Mass

606.34040 Da

IUPAC Name

(2S,3S,4S,7R,8S,11R,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

Traditional Name

(2S,3S,4S,7R,8S,11R,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

CAS Registry Number

Not Available

SMILES

CC\C(C=C)=C/C(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@@H](C)C(=O)C[C@H](O)[C@H](C)[C@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O

InChI Identifier

InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19-,20-,21-,23+,26+,27+,29-/m1/s1

InChI Key

VAIBGAONSFVVKI-BGKFHZPYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium urticae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Long chain fatty alcohol
Fatty alcohol ester
Fatty alcohol
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Beta-hydroxy ketone
2-furanone
Hydroxy acid
Fatty acyl
Alpha,beta-unsaturated ketone
Acryloyl-group
Carboxylic acid anhydride
Dihydrofuran
Enone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.04	ChemAxon
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	164.5 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	162.2 m³·mol⁻¹	ChemAxon
Polarizability	66.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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PubChem Compound

162966349

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References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (NP0282842)

MOL for NP0282842 ((2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D MOL for NP0282842 ((2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D SDF for NP0282842 ((2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D-SDF for NP0282842 ((2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

PDB for NP0282842 ((2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D PDB for NP0282842 ((2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

SMILES for NP0282842 ((2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

INCHI for NP0282842 ((2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

Structure for NP0282842 ((2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D Structure for NP0282842 ((2s,3s,4s,7r,8s,11r,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)