NP-MRD: Showing NP-Card for 3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid (NP0199536)

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Record Information

Version

1.0

Created at

2022-09-04 18:11:46 UTC

Updated at

2022-09-04 18:11:47 UTC

NP-MRD ID

NP0199536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid

Description

3-[4-Hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. 3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid is found in Dioscorea dregeana. It was first documented in 2012 (PMID: 36070501). Based on a literature review a significant number of articles have been published on 3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid (PMID: 36070500) (PMID: 36070964) (PMID: 36070963) (PMID: 36070962) (PMID: 36070959) (PMID: 36070958).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220112D          

158170  0  0  0  0            999 V2000
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150158  1  0  0  0  0
M  CHG  8  14   1  16  -1  27   1  29  -1  39   1  41  -1  54   1  56  -1
M  CHG  8  66   1  68  -1  80   1  82  -1  93   1  95  -1 105   1 107  -1
M  CHG  8 118   1 120  -1 130   1 132  -1 142   1 144  -1 154   1 156  -1
M  END

     RDKit          3D

210222  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8  64   1  66  -1  78   1  80  -1  93   1  95  -1 105   1 107  -1
M  CHG  8 118   1 120  -1 130   1 132  -1 142   1 144  -1 154   1 156  -1
M  END


  Mrv1652309042220112D          

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153157  1  0  0  0  0
157158  2  0  0  0  0
150158  1  0  0  0  0
M  CHG  8  14   1  16  -1  27   1  29  -1  39   1  41  -1  54   1  56  -1
M  CHG  8  66   1  68  -1  80   1  82  -1  93   1  95  -1 105   1 107  -1
M  CHG  8 118   1 120  -1 130   1 132  -1 142   1 144  -1 154   1 156  -1
M  END
> <DATABASE_ID>
NP0199536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(=C(C1(C(C(OCS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)(C(O)(C(C1(S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)(S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)(S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C82H52N12O52S12/c95-76(96)74(148(124,125)63-27-3-51(4-28-63)84(100)101)75(149(126,127)64-29-5-52(6-30-64)85(102)103)77(150(128,129)65-31-7-53(8-32-65)86(104)105)80(153(134,135)68-37-13-56(14-38-68)89(110)111,154(136,137)69-39-15-57(16-40-69)90(112)113)79(152(132,133)67-35-11-55(12-36-67)88(108)109,146-49-147(122,123)62-25-1-50(2-26-62)83(98)99)78(97,151(130,131)66-33-9-54(10-34-66)87(106)107)82(157(142,143)72-45-21-60(22-46-72)93(118)119,158(144,145)73-47-23-61(24-48-73)94(120)121)81(77,155(138,139)70-41-17-58(18-42-70)91(114)115)156(140,141)71-43-19-59(20-44-71)92(116)117/h1-48,97H,49H2,(H,95,96)

> <INCHI_KEY>
XJQBMDJPXFJROZ-UHFFFAOYSA-N

> <FORMULA>
C82H52N12O52S12

> <MOLECULAR_WEIGHT>
2422.07

> <EXACT_MASS>
2419.84420405

> <JCHEM_ACCEPTOR_COUNT>
52

> <JCHEM_ATOM_COUNT>
210

> <JCHEM_AVERAGE_POLARIZABILITY>
205.9617432743113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid

> <JCHEM_LOGP>
13.450160548333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.177957828315373

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5451108108054283

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4653776794039395

> <JCHEM_POLAR_SURFACE_AREA>
994.1200000000003

> <JCHEM_REFRACTIVITY>
523.8405000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       0.247   0.792   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.535  -0.701   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.411  -1.679   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.498  -2.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.827  -4.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.990  -5.800   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -0.437  -4.236   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      -0.632  -2.807   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.984  -4.555   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.990  -3.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.013  -1.900   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.574  -1.169   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.680  -1.940   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.025  -1.189   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0       5.047   0.350   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.347  -1.979   0.000  0.00  0.00           O-1
HETATM   17  C   UNK     0       3.657  -3.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.529  -4.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.324  -6.570   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      -3.495  -7.319   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0      -2.665  -8.616   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.073  -5.861   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.792  -8.149   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.722  -9.687   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.019 -10.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.386  -9.809   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -8.788 -10.447   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0     -10.041  -9.553   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.936 -11.980   0.000  0.00  0.00           O-1
HETATM   30  C   UNK     0      -7.240  -8.290   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.159  -7.441   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0      -1.887  -8.522   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0      -0.384  -8.186   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.390  -8.858   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.551 -10.025   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.082 -10.486   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.254 -11.989   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.880 -13.031   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -0.544 -14.534   0.000  0.00  0.00           N+1
HETATM   40  O   UNK     0      -1.677 -15.576   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.926 -14.995   0.000  0.00  0.00           O-1
HETATM   42  C   UNK     0      -2.349 -12.570   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.902 -11.049   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.324  -8.110   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.067  -9.538   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.202 -10.403   0.000  0.00  0.00           C+0
HETATM   47  S   UNK     0      -2.951 -12.203   0.000  0.00  0.00           S+0
HETATM   48  O   UNK     0      -4.590 -11.592   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.529 -12.795   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.543 -13.624   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.608 -14.848   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.200 -16.270   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.727 -16.468   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      -5.319 -17.890   0.000  0.00  0.00           N+1
HETATM   55  O   UNK     0      -6.846 -18.088   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.383 -19.113   0.000  0.00  0.00           O-1
HETATM   57  C   UNK     0      -5.662 -15.244   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.070 -13.823   0.000  0.00  0.00           C+0
HETATM   59  S   UNK     0      -3.840  -7.842   0.000  0.00  0.00           S+0
HETATM   60  O   UNK     0      -4.108  -9.359   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.573  -6.326   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.357  -7.575   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.347  -8.755   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -7.863  -8.487   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.390  -7.040   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      -9.907  -6.773   0.000  0.00  0.00           N+1
HETATM   67  O   UNK     0     -10.433  -5.325   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -10.896  -7.952   0.000  0.00  0.00           O-1
HETATM   69  C   UNK     0      -7.400  -5.860   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -5.883  -6.128   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.990  -8.880   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -0.631 -10.690   0.000  0.00  0.00           O+0
HETATM   73  S   UNK     0      -2.508  -9.609   0.000  0.00  0.00           S+0
HETATM   74  O   UNK     0      -2.275 -10.960   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -3.175  -8.221   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -3.896 -10.277   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -4.013 -11.812   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -5.401 -12.479   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -6.673 -11.611   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0      -8.061 -12.278   0.000  0.00  0.00           N+1
HETATM   81  O   UNK     0      -9.332 -11.409   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -8.177 -13.813   0.000  0.00  0.00           O-1
HETATM   83  C   UNK     0      -6.556 -10.075   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -5.168  -9.408   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       0.344  -8.110   0.000  0.00  0.00           C+0
HETATM   86  S   UNK     0       0.112  -9.933   0.000  0.00  0.00           S+0
HETATM   87  O   UNK     0       1.750 -10.392   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -1.583 -10.926   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       1.397 -11.004   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       2.880 -10.038   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       4.026 -11.458   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       3.763 -12.976   0.000  0.00  0.00           C+0
HETATM   93  N   UNK     0       4.946 -13.962   0.000  0.00  0.00           N+1
HETATM   94  O   UNK     0       4.684 -15.479   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       6.392 -13.430   0.000  0.00  0.00           O-1
HETATM   96  C   UNK     0       2.318 -13.507   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       1.135 -12.521   0.000  0.00  0.00           C+0
HETATM   98  S   UNK     0       2.179  -9.000   0.000  0.00  0.00           S+0
HETATM   99  O   UNK     0       1.154  -7.645   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       2.979 -10.724   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0       3.377  -7.575   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       2.833  -6.344   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       3.626  -4.929   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       5.142  -5.198   0.000  0.00  0.00           C+0
HETATM  105  N   UNK     0       5.984  -3.909   0.000  0.00  0.00           N+1
HETATM  106  O   UNK     0       7.522  -3.994   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       5.289  -2.535   0.000  0.00  0.00           O-1
HETATM  108  C   UNK     0       5.884  -6.665   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0       4.893  -7.844   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0       0.344  -6.570   0.000  0.00  0.00           C+0
HETATM  111  S   UNK     0       1.338  -5.570   0.000  0.00  0.00           S+0
HETATM  112  O   UNK     0      -0.184  -5.425   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       3.005  -5.730   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0       1.976  -3.958   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0       1.253  -2.598   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0       2.069  -1.292   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0       3.608  -1.346   0.000  0.00  0.00           C+0
HETATM  118  N   UNK     0       4.424  -0.040   0.000  0.00  0.00           N+1
HETATM  119  O   UNK     0       5.963  -0.093   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       3.701   1.320   0.000  0.00  0.00           O-1
HETATM  121  C   UNK     0       4.331  -2.705   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       3.515  -4.011   0.000  0.00  0.00           C+0
HETATM  123  S   UNK     0       1.893  -6.533   0.000  0.00  0.00           S+0
HETATM  124  O   UNK     0       2.045  -4.922   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0       2.245  -8.016   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0       3.422  -6.462   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0       4.145  -5.102   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0       5.684  -5.049   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0       6.500  -6.355   0.000  0.00  0.00           C+0
HETATM  130  N   UNK     0       8.039  -6.301   0.000  0.00  0.00           N+1
HETATM  131  O   UNK     0       8.855  -7.607   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       8.762  -4.941   0.000  0.00  0.00           O-1
HETATM  133  C   UNK     0       5.777  -7.714   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0       4.238  -7.768   0.000  0.00  0.00           C+0
HETATM  135  S   UNK     0      -3.433  -4.867   0.000  0.00  0.00           S+0
HETATM  136  O   UNK     0      -4.525  -6.118   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      -4.731  -3.961   0.000  0.00  0.00           O+0
HETATM  138  C   UNK     0      -5.013  -5.155   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0      -5.540  -6.602   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      -7.056  -6.869   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      -8.046  -5.690   0.000  0.00  0.00           C+0
HETATM  142  N   UNK     0      -9.645  -6.005   0.000  0.00  0.00           N+1
HETATM  143  O   UNK     0     -10.980  -5.159   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0     -10.675  -7.278   0.000  0.00  0.00           O-1
HETATM  145  C   UNK     0      -7.519  -4.243   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0      -6.003  -3.975   0.000  0.00  0.00           C+0
HETATM  147  S   UNK     0      -1.928  -0.563   0.000  0.00  0.00           S+0
HETATM  148  O   UNK     0      -1.389   1.049   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0      -3.065  -1.800   0.000  0.00  0.00           O+0
HETATM  150  C   UNK     0      -3.433  -0.813   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0      -4.949  -1.081   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0      -5.939   0.099   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      -5.413   1.546   0.000  0.00  0.00           C+0
HETATM  154  N   UNK     0      -6.424   2.823   0.000  0.00  0.00           N+1
HETATM  155  O   UNK     0      -7.982   3.077   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0      -6.411   4.461   0.000  0.00  0.00           O-1
HETATM  157  C   UNK     0      -3.896   1.813   0.000  0.00  0.00           C+0
HETATM  158  C   UNK     0      -2.906   0.634   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5  147                                                  
CONECT    5    4    6  135                                                  
CONECT    6    5    7   19  110                                             
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   10                                                       
CONECT   19    6   20   32   44                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   23                                                       
CONECT   32   19   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43                                                       
CONECT   43   42   35                                                       
CONECT   44   19   45   59   71                                             
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   53   58                                                       
CONECT   58   57   50                                                       
CONECT   59   44   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   63   70                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   69                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   65   70                                                       
CONECT   70   69   62                                                       
CONECT   71   44   72   73   85                                             
CONECT   72   71                                                            
CONECT   73   71   74   75   76                                             
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   73   77   84                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   83                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   79   84                                                       
CONECT   84   83   76                                                       
CONECT   85   71   86   98  110                                             
CONECT   86   85   87   88   89                                             
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   86   90   97                                                  
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93   96                                                  
CONECT   93   92   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   92   97                                                       
CONECT   97   96   89                                                       
CONECT   98   85   99  100  101                                             
CONECT   99   98                                                            
CONECT  100   98                                                            
CONECT  101   98  102  109                                                  
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105  108                                                  
CONECT  105  104  106  107                                                  
CONECT  106  105                                                            
CONECT  107  105                                                            
CONECT  108  104  109                                                       
CONECT  109  108  101                                                       
CONECT  110   85    6  111  123                                             
CONECT  111  110  112  113  114                                             
CONECT  112  111                                                            
CONECT  113  111                                                            
CONECT  114  111  115  122                                                  
CONECT  115  114  116                                                       
CONECT  116  115  117                                                       
CONECT  117  116  118  121                                                  
CONECT  118  117  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118                                                            
CONECT  121  117  122                                                       
CONECT  122  121  114                                                       
CONECT  123  110  124  125  126                                             
CONECT  124  123                                                            
CONECT  125  123                                                            
CONECT  126  123  127  134                                                  
CONECT  127  126  128                                                       
CONECT  128  127  129                                                       
CONECT  129  128  130  133                                                  
CONECT  130  129  131  132                                                  
CONECT  131  130                                                            
CONECT  132  130                                                            
CONECT  133  129  134                                                       
CONECT  134  133  126                                                       
CONECT  135    5  136  137  138                                             
CONECT  136  135                                                            
CONECT  137  135                                                            
CONECT  138  135  139  146                                                  
CONECT  139  138  140                                                       
CONECT  140  139  141                                                       
CONECT  141  140  142  145                                                  
CONECT  142  141  143  144                                                  
CONECT  143  142                                                            
CONECT  144  142                                                            
CONECT  145  141  146                                                       
CONECT  146  145  138                                                       
CONECT  147    4  148  149  150                                             
CONECT  148  147                                                            
CONECT  149  147                                                            
CONECT  150  147  151  158                                                  
CONECT  151  150  152                                                       
CONECT  152  151  153                                                       
CONECT  153  152  154  157                                                  
CONECT  154  153  155  156                                                  
CONECT  155  154                                                            
CONECT  156  154                                                            
CONECT  157  153  158                                                       
CONECT  158  157  150                                                       
MASTER        0    0    0    0    0    0    0    0  158    0  340    0
END

View in JSmol

Synonyms

Value	Source
3-[4-Hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoate	Generator
3-[4-Hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulphonyl)-5-[(4-nitrobenzenesulphonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulphonyl)prop-2-enoate	Generator
3-[4-Hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulphonyl)-5-[(4-nitrobenzenesulphonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulphonyl)prop-2-enoic acid	Generator

Chemical Formula

C₈₂H₅₂N₁₂O₅₂S₁₂

Average Mass

2422.0700 Da

Monoisotopic Mass

2419.84420 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=O)C(=C(C1(C(C(OCS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)(C(O)(C(C1(S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)(S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)(S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C82H52N12O52S12/c95-76(96)74(148(124,125)63-27-3-51(4-28-63)84(100)101)75(149(126,127)64-29-5-52(6-30-64)85(102)103)77(150(128,129)65-31-7-53(8-32-65)86(104)105)80(153(134,135)68-37-13-56(14-38-68)89(110)111,154(136,137)69-39-15-57(16-40-69)90(112)113)79(152(132,133)67-35-11-55(12-36-67)88(108)109,146-49-147(122,123)62-25-1-50(2-26-62)83(98)99)78(97,151(130,131)66-33-9-54(10-34-66)87(106)107)82(157(142,143)72-45-21-60(22-46-72)93(118)119,158(144,145)73-47-23-61(24-48-73)94(120)121)81(77,155(138,139)70-41-17-58(18-42-70)91(114)115)156(140,141)71-43-19-59(20-44-71)92(116)117/h1-48,97H,49H2,(H,95,96)

InChI Key

XJQBMDJPXFJROZ-UHFFFAOYSA-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
Dioscorea dregeana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Benzenesulfonyl group
Nitrobenzene
Nitroaromatic compound
Monothioketal
Dithioketal
Cyclohexanol
Sulfonyl
Sulfone
Monothioacetal
Cyclic alcohol
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163196031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Thalidomide. 2012. [PubMed:36070501 ]
Authors unspecified: Lenalidomide. 2012. [PubMed:36070500 ]
Uehara M, Wada-Hiraike O, Koga K, Yamamoto N, Hirano M, Harada M, Hirota Y, Osuga Y: Prediction of the final menstrual period in women taking Dienogest using estradiol and follicle-stimulating hormone values: a case-control study. Endocr J. 2022 Sep 7. doi: 10.1507/endocrj.EJ22-0158. [PubMed:36070964 ]
Oginosawa Y: Validation of the Implantable Cardioverter-Defibrillators Indication Criteria for Nonischemic Cardiomyopathy- Why? When? How? Circ J. 2022 Sep 6. doi: 10.1253/circj.CJ-22-0478. [PubMed:36070963 ]
Kodera S, Morita H, Nishi H, Takeda N, Ando J, Komuro I: Cost-Effectiveness of Dapagliflozin for Chronic Kidney Disease in Japan. Circ J. 2022 Sep 6. doi: 10.1253/circj.CJ-22-0086. [PubMed:36070962 ]
Niwa R, Ichi S, Nomura R, Sato K: Hypofractionated Stereotactic Radiotherapy with CyberKnife for Large Arteriovenous Malformations and Arteriovenous Malformations Located in Eloquent Areas. Neurol Med Chir (Tokyo). 2022 Oct 15;62(10):445-450. doi: 10.2176/jns-nmc.2022-0033. Epub 2022 Sep 6. [PubMed:36070959 ]
Cohen RB, Severance G, Olafson SN, Ward CL, Parsikia A, Bloom AR, Moran B, Kaplan MJ, Leung P: Laparoscopic Cholecystectomy in the Time of Coronavirus: A Level-1 Trauma Center's Experience. Am Surg. 2022 Sep 7:31348221121552. doi: 10.1177/00031348221121552. [PubMed:36070958 ]
Fujino A, Tanaka Y, Abe D, Ariizumi Y, Inaji M, Maehara T: A New Technique for the Endoscopic Reconstruction of Skull Base Defects Using Multiple-balloon Catheters. Neurol Med Chir (Tokyo). 2022 Oct 15;62(10):483-487. doi: 10.2176/jns-nmc.2022-0146. Epub 2022 Sep 6. [PubMed:36070960 ]
Teranishi K, Mishima Y, Taniguchi T, Fujii T, Nonaka S, Kitamura T, Kondo A, Oishi H: Preliminary Experience of the Surpass Streamline Flow Diverter for Large and Giant Unruptured Internal Carotid Artery Aneurysms. Neurol Med Chir (Tokyo). 2022 Oct 15;62(10):451-457. doi: 10.2176/jns-nmc.2022-0167. Epub 2022 Sep 6. [PubMed:36070961 ]
Goto R, Kawakami H, Horiuchi Y, Chikada A, Yasuda T, Suzuki T, Miyazato Y, Ishikane M, Kishino Y, Miyazaki H, Igari T, Katano H, Suzuki T, Murayama S, Arai N: An Autopsy Report of a Case with Cerebral Infarction Complicated by Coronavirus Disease 2019 Infection. Intern Med. 2022 Nov 15;61(22):3439-3444. doi: 10.2169/internalmedicine.9726-22. Epub 2022 Sep 6. [PubMed:36070957 ]
LOTUS database [Link]

Showing NP-Card for 3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid (NP0199536)

MOL for NP0199536 (3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid)

3D MOL for NP0199536 (3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid)

3D SDF for NP0199536 (3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid)

3D-SDF for NP0199536 (3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid)

PDB for NP0199536 (3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid)

3D PDB for NP0199536 (3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid)

SMILES for NP0199536 (3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid)

INCHI for NP0199536 (3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid)

Structure for NP0199536 (3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid)

3D Structure for NP0199536 (3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis(4-nitrobenzenesulfonyl)-5-[(4-nitrobenzenesulfonyl)methoxy]cyclohexyl]-2,3-bis(4-nitrobenzenesulfonyl)prop-2-enoic acid)