NP-MRD: Showing NP-Card for D 329R (NP0061484)

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Record Information

Version

2.0

Created at

2022-04-28 06:15:53 UTC

Updated at

2022-04-28 06:15:53 UTC

NP-MRD ID

NP0061484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

D 329R

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208152D          

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M  END

     RDKit          3D

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 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 47  2  0
 31 29  1  0
 29 30  2  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 26 25  2  0
  9 56  1  0
 56 57  1  0
 56  3  1  0
 19 11  1  0
 22 21  1  0
 25 24  1  0
 28 48  1  0
 44 45  1  0
 47 46  1  0
 47 36  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  1
  4 62  1  6
  5 63  1  0
  6 64  1  1
  7 65  1  0
  7 66  1  0
  7 67  1  0
  9 68  1  1
 11 69  1  6
 12 70  1  6
 13 71  1  0
 14 72  1  6
 15 73  1  0
 16 74  1  1
 17 75  1  0
 17 76  1  0
 17 77  1  0
 19 78  1  1
 21 79  1  1
 54 97  1  1
 55 98  1  0
 52 95  1  6
 53 96  1  0
 50 91  1  6
 51 92  1  0
 51 93  1  0
 51 94  1  0
 22 80  1  6
 33 84  1  0
 33 85  1  0
 37 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 27 83  1  0
 26 82  1  0
 25 81  1  0
 56 99  1  6
 57100  1  0
M  END


  Mrv1652304282208152D          

 57 64  0  0  1  0            999 V2000
    5.3839    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -2.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    2.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6540    3.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1941    3.9984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0042    3.8425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2743    3.0630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7342    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    4.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    4.3103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7637    4.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4936    5.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0337    5.8694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8439    5.7135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1139    4.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    6.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    6.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    5.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    3.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    3.9984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8734    3.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0632    3.5307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7932    4.3103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3333    4.9339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    5.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 16 24  2  0  0  0  0
 22 25  1  0  0  0  0
 13 26  1  0  0  0  0
 27  1  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  1  0  0  0
 30 34  1  1  0  0  0
 29 35  1  1  0  0  0
 28 36  1  6  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  6  0  0  0
 40 44  1  1  0  0  0
 39 45  1  1  0  0  0
 38 46  1  6  0  0  0
 47 46  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 51 53  1  1  0  0  0
 50 54  1  1  0  0  0
 49 55  1  1  0  0  0
 55 56  1  0  0  0  0
 48 57  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0061484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](C)O[C@@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2OC2=C3C4=C5C(=C(N)C(=O)C6=CC=C(C)C(C(=O)O4)=C56)C(=O)C3=CC=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H43NO17/c1-11-9-10-16-20-18(11)36(49)55-32-19-15(27(44)22(21(20)32)23(40)28(16)45)7-6-8-17(19)54-38-34(29(46)24(41)12(2)52-38)57-39-35(30(47)25(42)13(3)53-39)56-37-31(48)33(50-5)26(43)14(4)51-37/h6-10,12-14,24-26,29-31,33-35,37-39,41-43,46-48H,40H2,1-5H3/t12-,13+,14-,24+,25+,26+,29+,30+,31-,33+,34-,35-,37-,38+,39-/m1/s1

> <INCHI_KEY>
GDNZKYXFSRQGRZ-FYKGTCNASA-N

> <FORMULA>
C39H43NO17

> <MOLECULAR_WEIGHT>
797.763

> <EXACT_MASS>
797.253098929

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
78.88264867202227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-amino-3-{[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4S,5R,6S)-3-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-15-methyl-18-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2,4,6,9,12,14,16(20)-octaene-8,11,17-trione

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
-0.4855833053333325

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.556520508398698

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.06471663452934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61247946676958

> <JCHEM_POLAR_SURFACE_AREA>
272.44999999999993

> <JCHEM_REFRACTIVITY>
192.6673

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-amino-3-{[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4S,5R,6S)-3-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-15-methyl-18-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2,4,6,9,12,14,16(20)-octaene-8,11,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      10.050   3.680   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.554   2.225   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.066   1.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.570   0.479   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.562  -0.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.050  -0.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.546   1.061   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.034   1.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.026   0.188   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.530  -1.267   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.042  -1.558   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.546  -3.013   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.521  -2.431   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.009  -2.140   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -3.304   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.505  -0.685   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.513   0.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.009   1.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.017   3.098   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.513   4.553   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.530   2.807   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.497   2.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.489   1.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.993  -0.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.993   3.680   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.026  -3.887   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      11.058   4.844   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.554   6.300   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.562   7.464   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.075   7.173   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.579   5.718   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.570   4.553   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.091   5.427   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.083   8.337   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.058   8.919   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.042   6.591   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.538   8.046   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.026   8.337   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.521   9.792   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.530  10.956   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.042  10.665   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.546   9.210   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.050  11.829   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.026  12.411   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.009  10.083   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.017   7.173   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.505   7.464   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.497   6.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.985   6.591   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.481   8.046   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.489   9.210   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001   8.919   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.985  10.665   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.032   8.337   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.977   5.427   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.536   5.718   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.001   4.844   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   26                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16    9   18                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    8                                                       
CONECT   22   18   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   16                                                       
CONECT   25   22                                                            
CONECT   26   13                                                            
CONECT   27    1   28   32                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31                                                            
CONECT   34   30                                                            
CONECT   35   29                                                            
CONECT   36   28   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   46                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41                                                            
CONECT   44   40                                                            
CONECT   45   39                                                            
CONECT   46   38   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   57                                                  
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51                                                            
CONECT   54   50                                                            
CONECT   55   49   56                                                       
CONECT   56   55                                                            
CONECT   57   48                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₃NO₁₇

Average Mass

797.7630 Da

Monoisotopic Mass

797.25310 Da

IUPAC Name

10-amino-3-{[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4S,5R,6S)-3-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-15-methyl-18-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2,4,6,9,12,14,16(20)-octaene-8,11,17-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](C)O[C@@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2OC2=C3C4=C5C(=C(N)C(=O)C6=CC=C(C)C(C(=O)O4)=C56)C(=O)C3=CC=C2)[C@@H]1O

InChI Identifier

InChI=1S/C39H43NO17/c1-11-9-10-16-20-18(11)36(49)55-32-19-15(27(44)22(21(20)32)23(40)28(16)45)7-6-8-17(19)54-38-34(29(46)24(41)12(2)52-38)57-39-35(30(47)25(42)13(3)53-39)56-37-31(48)33(50-5)26(43)14(4)51-37/h6-10,12-14,24-26,29-31,33-35,37-39,41-43,46-48H,40H2,1-5H3/t12-,13+,14-,24+,25+,26+,29+,30+,31-,33+,34-,35-,37-,38+,39-/m1/s1

InChI Key

GDNZKYXFSRQGRZ-FYKGTCNASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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

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	1.05	ALOGPS
logP	-0.49	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	272.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	192.67 m³·mol⁻¹	ChemAxon
Polarizability	78.88 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for D 329R (NP0061484)

MOL for NP0061484 (D 329R)

3D MOL for NP0061484 (D 329R)

3D SDF for NP0061484 (D 329R)

3D-SDF for NP0061484 (D 329R)

PDB for NP0061484 (D 329R)

3D PDB for NP0061484 (D 329R)

SMILES for NP0061484 (D 329R)

INCHI for NP0061484 (D 329R)

Structure for NP0061484 (D 329R)

3D Structure for NP0061484 (D 329R)