NP-MRD: Showing NP-Card for psiguadial D (NP0041840)

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Record Information

Version

2.0

Created at

2021-06-20 23:39:17 UTC

Updated at

2021-06-30 00:16:35 UTC

NP-MRD ID

NP0041840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

psiguadial D

Provided By

JEOL Database JEOL Logo

Description

psiguadial D is found in Psidium guajava. psiguadial D was first documented in 2012 (Shao, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101393D          

 69 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101393D          

 69 73  0  0  0  0            999 V2000
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    0.7327    2.5377    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2666   -0.9153    3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0041840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=O)C(O[H])=C2C(O[C@@]3([H])[C@@]4([H])[C@]([H])(C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])=C1C([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O5/c1-17-9-8-14-30(4)23(18-10-6-5-7-11-18)22-26(34)19(15-31)25(33)20(16-32)27(22)35-28(30)24-21(13-12-17)29(24,2)3/h5-7,9-11,15-16,21,23-24,28,33-34H,8,12-14H2,1-4H3/b17-9-/t21-,23-,24+,28-,30+/m0/s1

> <INCHI_KEY>
NBEIRDXSUKFMMG-HPBBXYKPSA-N

> <FORMULA>
C30H34O5

> <MOLECULAR_WEIGHT>
474.597

> <EXACT_MASS>
474.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.19583805208485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7Z,11R,12R)-14,16-dihydroxy-3,3,7,11-tetramethyl-12-phenyl-19-oxatetracyclo[9.8.0.0^{2,4}.0^{13,18}]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
8.142120541333334

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.241792061501336

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.71685487270815

> <JCHEM_PKA_STRONGEST_BASIC>
-4.940233521008358

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
138.2598

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,7Z,11R,12R)-14,16-dihydroxy-3,3,7,11-tetramethyl-12-phenyl-19-oxatetracyclo[9.8.0.0^{2,4}.0^{13,18}]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
   -6.0373    0.0563    2.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4561    1.1040    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7327    2.5377    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2666   -0.9153    3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 14 15  1  0
  6 22  1  0
 16 17  1  0
 14 11  1  0
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  6  7  1  6
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  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.037   0.056   2.726  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.668  -0.341   2.235  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.386  -0.300   0.917  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.064  -0.586   0.257  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.456   0.742  -0.212  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.909   0.798  -0.398  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.568   2.284  -0.725  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.143   0.352   0.880  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.241   0.706   0.725  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.839   0.005  -0.298  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.227  -0.195  -0.217  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.991   0.440   0.877  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.197   0.233   0.992  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.878  -1.002  -1.161  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.232  -1.230  -1.107  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.138  -1.616  -2.174  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.822  -2.505  -3.137  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.191  -3.057  -4.035  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.754  -1.385  -2.267  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.988  -2.026  -3.208  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.095  -0.517  -1.374  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.401  -0.183  -1.528  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.810   0.265  -2.936  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.974  -0.259  -3.523  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.375   0.137  -4.800  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.617   1.059  -5.516  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.454   1.582  -4.957  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.052   1.187  -3.679  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.669   0.940   2.174  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.305  -0.021   3.166  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.663   0.259   3.752  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.710  -0.788   3.322  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.047   0.737   3.555  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.142   1.886   4.530  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.216  -0.072   3.715  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.956   0.876   3.448  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.690   0.394   1.914  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.527  -0.793   3.215  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.167   0.022   0.227  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.233  -1.246  -0.601  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.403  -1.131   0.929  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.949   1.033  -1.149  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.740   1.533   0.496  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.177   2.662  -1.554  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.772   2.941   0.126  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.483   2.428  -0.994  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.197  -0.742   0.985  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.456   1.104   1.574  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.604  -0.756  -0.326  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.909  -2.656  -3.026  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.576  -2.545  -3.803  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.889  -1.153  -1.347  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.576  -0.992  -2.991  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.277  -0.282  -5.239  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.926   1.363  -6.512  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.145   2.294  -5.518  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.865   1.606  -3.272  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.121   1.914   2.026  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.155  -1.091   3.041  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.563   0.203   4.843  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.001   1.275   3.516  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.307  -1.042   4.209  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.242  -1.735   3.029  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.180   1.510   5.557  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.733   2.538   4.433  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.031   2.503   4.364  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.096   0.558   3.551  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.275  -0.481   4.729  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.267  -0.915   3.018  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   32    3    1                                                  
CONECT    3    4    2   39                                                  
CONECT    4    5    3   40   41                                             
CONECT    5    6    4   42   43                                             
CONECT    6   22    8    5    7                                             
CONECT    7    6   44   45   46                                             
CONECT    8    9    6   29   47                                             
CONECT    9    8   10                                                       
CONECT   10   11   21    9                                                  
CONECT   11   14   10   12                                                  
CONECT   12   11   13   48                                                  
CONECT   13   12                                                            
CONECT   14   15   11   16                                                  
CONECT   15   14   49                                                       
CONECT   16   17   19   14                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17                                                            
CONECT   19   20   16   21                                                  
CONECT   20   19   51                                                       
CONECT   21   10   19   22                                                  
CONECT   22    6   23   21   52                                             
CONECT   23   24   28   22                                                  
CONECT   24   23   25   53                                                  
CONECT   25   24   26   54                                                  
CONECT   26   25   27   55                                                  
CONECT   27   26   28   56                                                  
CONECT   28   27   23   57                                                  
CONECT   29    8   30   33   58                                             
CONECT   30   31   29   33   59                                             
CONECT   31   30   32   60   61                                             
CONECT   32   31    2   62   63                                             
CONECT   33   29   30   34   35                                             
CONECT   34   33   64   65   66                                             
CONECT   35   33   67   68   69                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   12                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

RDKit          3D

69 73  0  0  0  0  0  0  0  0999 V2000
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  1 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₅

Average Mass

474.5970 Da

Monoisotopic Mass

474.24062 Da

IUPAC Name

(1S,2S,4S,7Z,11R,12R)-14,16-dihydroxy-3,3,7,11-tetramethyl-12-phenyl-19-oxatetracyclo[9.8.0.0^{2,4}.0^{13,18}]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

Traditional Name

(1S,2S,4S,7Z,11R,12R)-14,16-dihydroxy-3,3,7,11-tetramethyl-12-phenyl-19-oxatetracyclo[9.8.0.0^{2,4}.0^{13,18}]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=O)C(O[H])=C2C(O[C@@]3([H])[C@@]4([H])[C@]([H])(C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])=C1C([H])=O

InChI Identifier

InChI=1S/C30H34O5/c1-17-9-8-14-30(4)23(18-10-6-5-7-11-18)22-26(34)19(15-31)25(33)20(16-32)27(22)35-28(30)24-21(13-12-17)29(24,2)3/h5-7,9-11,15-16,21,23-24,28,33-34H,8,12-14H2,1-4H3/b17-9-/t21-,23-,24+,28-,30+/m0/s1

InChI Key

NBEIRDXSUKFMMG-HPBBXYKPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Psidium guajava	JEOL database	Shao, M., et al, Org. Lett. 14, 5262 (2012)

Chemical Taxonomy

Classification

Not classified

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	6.1	ALOGPS
logP	8.14	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	6.72	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	138.26 m³·mol⁻¹	ChemAxon
Polarizability	53.2 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	No	ChemAxon

External Links

Not Available

References

General References

Shao, M., et al. (2012). Shao, M., et al, Org. Lett. 14, 5262 (2012). Org. Lett..

Showing NP-Card for psiguadial D (NP0041840)

MOL for NP0041840 (psiguadial D)

3D MOL for NP0041840 (psiguadial D)

3D SDF for NP0041840 (psiguadial D)

3D-SDF for NP0041840 (psiguadial D)

PDB for NP0041840 (psiguadial D)

3D PDB for NP0041840 (psiguadial D)

SMILES for NP0041840 (psiguadial D)

INCHI for NP0041840 (psiguadial D)

Structure for NP0041840 (psiguadial D)

3D Structure for NP0041840 (psiguadial D)