NP-MRD: Showing NP-Card for [(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid (NP0157012)

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Record Information

Version

2.0

Created at

2022-09-02 14:18:31 UTC

Updated at

2022-09-02 14:18:31 UTC

NP-MRD ID

NP0157012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022216182D          

 55 59  0  0  0  0            999 V2000
   -2.7891    1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7198    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5070    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 55  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022216182D          

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   -1.1392    1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    3.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.3499    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    3.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    2.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730    3.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    2.6506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    2.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344   -0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594   -0.0934    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1048   -0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242   -1.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -3.5265    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739   -2.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -1.0939    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -4.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -3.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -4.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -4.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -4.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -2.8808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  4  0  0  0
 54 55  1  0  0  0  0
  9 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C1/CC2=CC(Br)=C(O)C(OC3=C(Br)C=C(C=C3Br)C(O)\C(=N/O)C(O)=NCCC3=CC=C(OS(O)(=O)=O)C(OC4=CC=C(C=C4Br)/C=C\N=C/1\O)=C3)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H26Br4N4O12S/c35-20-9-16-1-3-25(20)52-27-12-17(2-4-26(27)54-55(49,50)51)6-8-40-34(46)29(42-48)30(43)19-14-22(37)32(23(38)15-19)53-28-13-18(10-21(36)31(28)44)11-24(41-47)33(45)39-7-5-16/h1-5,7,9-10,12-15,30,43-44,47-48H,6,8,11H2,(H,39,45)(H,40,46)(H,49,50,51)/b7-5-,41-24+,42-29+

> <INCHI_KEY>
UJTNPKWCLIIJQR-SOMQTSHHSA-N

> <FORMULA>
C34H26Br4N4O12S

> <MOLECULAR_WEIGHT>
1034.27

> <EXACT_MASS>
1029.800145

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
80.12011565208309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(12E,25E,26E,28E)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
7.3199236322958905

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.1117412916462692

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4300889818238227

> <JCHEM_PKA_STRONGEST_BASIC>
3.0754562300500905

> <JCHEM_POLAR_SURFACE_AREA>
252.88

> <JCHEM_REFRACTIVITY>
212.5247

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(12E,25E,26E,28E)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      -5.206   2.467   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -3.666   2.482   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -3.652   0.942   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.681   4.022   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.126   2.497   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.344   1.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.146  -0.163   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.358  -1.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.203  -1.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.955  -0.173   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.224   1.228   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.946   2.674   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.966   3.933   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.371   3.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.687   4.063   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.689   5.627   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.283   6.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.967   5.506   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0       0.620   6.253   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0       6.247   6.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.835   6.076   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.400   5.751   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.839   5.048   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.710   6.318   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.016   3.959   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      13.196   4.948   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      14.643   4.420   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.869   2.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.582   1.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.144   1.174   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.931  -0.166   0.000  0.00  0.00           C+0
HETATM   32 Br   UNK     0      17.471  -0.174   0.000  0.00  0.00          Br+0
HETATM   33  C   UNK     0      15.129  -1.500   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.912  -2.826   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.562  -1.558   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.831  -0.157   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.839  -3.004   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.820  -4.262   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.818  -5.836   0.000  0.00  0.00           C+0
HETATM   40 Br   UNK     0      13.165  -6.583   0.000  0.00  0.00          Br+0
HETATM   41  C   UNK     0      10.503  -6.660   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.096  -5.956   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.098  -4.392   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.414  -3.580   0.000  0.00  0.00           C+0
HETATM   45 Br   UNK     0      10.336  -2.042   0.000  0.00  0.00          Br+0
HETATM   46  C   UNK     0       7.538  -6.385   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.755  -7.909   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.951  -6.406   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       5.804  -7.939   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0       7.058  -8.833   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.386  -6.081   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.887  -7.538   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       2.946  -5.377   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       1.769  -4.289   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.917  -2.960   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   55                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35   29                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   38   45                                                  
CONECT   45   44                                                            
CONECT   46   42   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54    9                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₆Br₄N₄O₁₂S

Average Mass

1034.2700 Da

Monoisotopic Mass

1029.80014 Da

IUPAC Name

[(12E,25E,26E,28E)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

O\N=C1/CC2=CC(Br)=C(O)C(OC3=C(Br)C=C(C=C3Br)C(O)\C(=N/O)C(O)=NCCC3=CC=C(OS(O)(=O)=O)C(OC4=CC=C(C=C4Br)/C=C\N=C/1\O)=C3)=C2

InChI Identifier

InChI=1S/C34H26Br4N4O12S/c35-20-9-16-1-3-25(20)52-27-12-17(2-4-26(27)54-55(49,50)51)6-8-40-34(46)29(42-48)30(43)19-14-22(37)32(23(38)15-19)53-28-13-18(10-21(36)31(28)44)11-24(41-47)33(45)39-7-5-16/h1-5,7,9-10,12-15,30,43-44,47-48H,6,8,11H2,(H,39,45)(H,40,46)(H,49,50,51)/b7-5-,41-24+,42-29+

InChI Key

UJTNPKWCLIIJQR-SOMQTSHHSA-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
Ianthella flabelliformis	LOTUS Database	35616633

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	4.24	ALOGPS
logP	7.32	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.08	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	252.88 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	212.52 m³·mol⁻¹	ChemAxon
Polarizability	80.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

LOTUS database [Link]

MOL for NP0157012 ([(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid)

3D MOL for NP0157012 ([(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid)

3D SDF for NP0157012 ([(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid)

3D-SDF for NP0157012 ([(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid)

PDB for NP0157012 ([(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid)

3D PDB for NP0157012 ([(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid)

SMILES for NP0157012 ([(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid)

INCHI for NP0157012 ([(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid)

Structure for NP0157012 ([(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid)

3D Structure for NP0157012 ([(12e,25e,26e,28e)-16,21,33,36-tetrabromo-11,13,20,26-tetrahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaen-4-yl]oxidanesulfonic acid)