NP-MRD: Showing NP-Card for Antibiotic SF 2575 (NP0061664)

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Record Information

Version

2.0

Created at

2022-04-28 06:24:39 UTC

Updated at

2022-04-28 06:24:39 UTC

NP-MRD ID

NP0061664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic SF 2575

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208242D          

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M  END

     RDKit          3D

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 54 12  1  0
 22 49  1  0
 18 17  1  0
 25 47  1  0
 45 40  1  0
 53 93  1  0
 53 94  1  0
 53 95  1  0
 51 90  1  0
 51 91  1  0
 51 92  1  0
 49 89  1  1
 48 87  1  0
 48 88  1  0
 47 86  1  6
 36 80  1  1
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 46 85  1  0
 35 79  1  0
 32 77  1  0
 32 78  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 24 73  1  0
 15 71  1  0
 14 70  1  0
 12 69  1  6
 11 67  1  0
 11 68  1  0
  9 65  1  1
 10 66  1  0
  8 64  1  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  2 60  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
 55 96  1  1
 56 97  1  0
 56 98  1  0
 56 99  1  0
 19 72  1  0
M  END


  Mrv1652304282208242D          

 56 61  0  0  1  0            999 V2000
    7.8592    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  4  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 40  1  6  0  0  0
 40 41  1  0  0  0  0
 17 42  1  0  0  0  0
 16 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  2  0  0  0  0
 14 45  1  6  0  0  0
 14 46  1  1  0  0  0
 46 47  1  0  0  0  0
  9 48  1  0  0  0  0
  2 49  1  1  0  0  0
  1 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@]1(C)[C@H]2C[C@@H]3[C@@H](OC(=O)C4=CC=CC=C4O)C(O)=C(C(N)=O)C(=O)[C@@]3(OC)C(O)=C2C(=O)C2=C1C=CC([C@H]1C[C@H](O)[C@@H](OC(=O)C(\C)=C\C)[C@H](C)O1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C40H43NO15/c1-7-16(2)37(50)55-32-17(3)54-25(15-24(32)43)19-12-13-20-26(29(19)44)30(45)27-21(39(20,4)52-5)14-22-33(56-38(51)18-10-8-9-11-23(18)42)31(46)28(36(41)49)35(48)40(22,53-6)34(27)47/h7-13,17,21-22,24-25,32-33,42-44,46-47H,14-15H2,1-6H3,(H2,41,49)/b16-7+/t17-,21-,22+,24-,25+,32-,33+,39+,40-/m0/s1

> <INCHI_KEY>
MPBVFNYOBQUJEJ-NWCDGERJSA-N

> <FORMULA>
C40H43NO15

> <MOLECULAR_WEIGHT>
777.776

> <EXACT_MASS>
777.263269689

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
78.75428600486615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aS,11S,11aS,12aR)-3-carbamoyl-2,5,7-trihydroxy-8-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]-4a,11-dimethoxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-yl 2-hydroxybenzoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.8357952023333324

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.338862925167326

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.234589772600637

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2906056735242175

> <JCHEM_POLAR_SURFACE_AREA>
258.66999999999996

> <JCHEM_REFRACTIVITY>
198.07410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,11S,11aS,12aR)-3-carbamoyl-2,5,7-trihydroxy-8-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]-4a,11-dimethoxy-11-methyl-4,6-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl 2-hydroxybenzoate

> <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  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.041   4.487   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.391  -2.130   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.945  -2.130   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.761  -3.436   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
CONECT    1    2    6   50                                                  
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10   48                                                  
CONECT   10    9   11   43                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   45   46                                             
CONECT   15   14   16   20                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16   18   42                                                  
CONECT   18   17   19   24   40                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   18   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   18   41                                                       
CONECT   41   40                                                            
CONECT   42   17                                                            
CONECT   43   16   10   44                                                  
CONECT   44   43                                                            
CONECT   45   14                                                            
CONECT   46   14   47                                                       
CONECT   47   46                                                            
CONECT   48    9                                                            
CONECT   49    2                                                            
CONECT   50    1   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₃NO₁₅

Average Mass

777.7760 Da

Monoisotopic Mass

777.26327 Da

IUPAC Name

(1R,4aS,11S,11aS,12aR)-3-carbamoyl-2,5,7-trihydroxy-8-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]-4a,11-dimethoxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-yl 2-hydroxybenzoate

Traditional Name

(1R,4aS,11S,11aS,12aR)-3-carbamoyl-2,5,7-trihydroxy-8-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]-4a,11-dimethoxy-11-methyl-4,6-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl 2-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CO[C@@]1(C)[C@H]2C[C@@H]3[C@@H](OC(=O)C4=CC=CC=C4O)C(O)=C(C(N)=O)C(=O)[C@@]3(OC)C(O)=C2C(=O)C2=C1C=CC([C@H]1C[C@H](O)[C@@H](OC(=O)C(\C)=C\C)[C@H](C)O1)=C2O

InChI Identifier

InChI=1S/C40H43NO15/c1-7-16(2)37(50)55-32-17(3)54-25(15-24(32)43)19-12-13-20-26(29(19)44)30(45)27-21(39(20,4)52-5)14-22-33(56-38(51)18-10-8-9-11-23(18)42)31(46)28(36(41)49)35(48)40(22,53-6)34(27)47/h7-13,17,21-22,24-25,32-33,42-44,46-47H,14-15H2,1-6H3,(H2,41,49)/b16-7+/t17-,21-,22+,24-,25+,32-,33+,39+,40-/m0/s1

InChI Key

MPBVFNYOBQUJEJ-NWCDGERJSA-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	2.5	ALOGPS
logP	3.84	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	258.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	198.07 m³·mol⁻¹	ChemAxon
Polarizability	78.75 Å³	ChemAxon
Number of Rings	6	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 Antibiotic SF 2575 (NP0061664)

MOL for NP0061664 (Antibiotic SF 2575)

3D MOL for NP0061664 (Antibiotic SF 2575)

3D SDF for NP0061664 (Antibiotic SF 2575)

3D-SDF for NP0061664 (Antibiotic SF 2575)

PDB for NP0061664 (Antibiotic SF 2575)

3D PDB for NP0061664 (Antibiotic SF 2575)

SMILES for NP0061664 (Antibiotic SF 2575)

INCHI for NP0061664 (Antibiotic SF 2575)

Structure for NP0061664 (Antibiotic SF 2575)

3D Structure for NP0061664 (Antibiotic SF 2575)