NP-MRD: Showing NP-Card for Carbamidocyclophane F (NP0013276)

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Record Information

Version

2.0

Created at

2021-01-05 22:41:30 UTC

Updated at

2021-07-15 17:14:02 UTC

NP-MRD ID

NP0013276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carbamidocyclophane F

Provided By

NPAtlas

Description

Carbamidocyclophane F is found in Nostoc. Carbamidocyclophane F was first documented in 2014 (PMID: 25225453). Based on a literature review very few articles have been published on Carbamidocyclophane F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106563D          

102104  0  0  0  0            999 V2000
   -0.2853   -6.6785   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -5.2099   -0.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0599   -4.6425    0.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2343   -4.1007   -0.6148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0531   -2.5761   -0.6317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1308   -1.8945   -1.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9169   -0.8857   -0.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3833   -0.8248   -0.9051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2094    0.1109   -0.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3095   -0.1192    1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2195    0.9891    1.8962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4269    0.8364    3.6344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4878    2.5593    1.4729 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    0.4202   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994    0.8445    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    0.1812    2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    2.1017    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9765    5.4726   -0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    6.5705    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362    7.6241    0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    6.6062    1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.3595   -0.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0693    5.4310   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7617    2.7486    0.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1833    2.5063    0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2668    1.2984   -0.8083 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0414    0.2003   -0.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7470   -0.7355    1.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5265    0.4946    1.6722 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9076    0.3897    3.4367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7429    2.0273    1.3397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -1.1706   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -1.8058   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.5196   -2.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1109   -6.1509   -0.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4273   -0.5294   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8859   -1.0686    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0599    5.3404   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4952    3.4240   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3207   -0.2014   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042106563D          

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  1 50  1  0  0  0  0
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  2 53  1  6  0  0  0
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 47100  1  0  0  0  0
 48101  1  1  0  0  0
 49102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(O[H])=C1[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])(Cl)Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])C1=C([H])C(O[H])=C(C(O[H])=C1[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])(Cl)Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H53Cl4NO7/c1-21-9-3-5-11-24(14-8-16-32(40)41)34-29(45)19-26(20-30(34)46)36(49-37(42)48)22(2)10-4-6-12-23(13-7-15-31(38)39)33-27(43)17-25(35(21)47)18-28(33)44/h17-24,31-32,35-36,43-47H,3-16H2,1-2H3,(H2,42,48)/t21-,22-,23+,24+,35+,36+/m0/s1

> <INCHI_KEY>
LOIXDLJXZACZEY-PLKRWIMUSA-N

> <FORMULA>
C37H53Cl4NO7

> <MOLECULAR_WEIGHT>
765.63

> <EXACT_MASS>
763.2576139

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
80.92868608177619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
10.637328398000001

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.873531031898482

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.308594484248898

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1628533050502847

> <JCHEM_POLAR_SURFACE_AREA>
153.47

> <JCHEM_REFRACTIVITY>
199.40400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 47100  1  0
 48101  1  1
 49102  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.285  -6.678  -0.920  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.004  -5.210  -0.724  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.060  -4.643   0.180  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.234  -4.101  -0.615  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.053  -2.576  -0.632  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.131  -1.895  -1.398  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.917  -0.886  -0.519  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.383  -0.825  -0.905  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.209   0.111  -0.121  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.309  -0.119   1.343  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.220   0.989   1.896  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -7.427   0.836   3.634  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0      -6.488   2.559   1.473  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -3.221   0.420  -0.317  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.699   0.845   0.891  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.689   0.181   2.182  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.042   2.102   1.050  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.865   3.004   0.027  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.381   2.583  -1.171  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.042   1.327  -1.342  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.419   1.292  -2.738  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.179   4.342   0.164  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.976   5.473  -0.198  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.223   6.571   0.563  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.036   7.624   0.078  0.00  0.00           N+0
HETATM   26  O   UNK     0      -1.696   6.606   1.714  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.188   4.359  -0.555  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.069   5.431  -0.013  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.827   3.019  -0.565  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.762   2.749   0.571  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.183   2.506   0.076  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.267   1.298  -0.808  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.041   0.200  -0.079  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.446   0.137  -0.702  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.354  -0.866  -0.106  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.747  -0.736   1.318  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.527   0.495   1.672  0.00  0.00           C+0
HETATM   38 Cl   UNK     0       7.908   0.390   3.437  0.00  0.00          Cl+0
HETATM   39 Cl   UNK     0       6.743   2.027   1.340  0.00  0.00          Cl+0
HETATM   40  C   UNK     0       3.350  -1.171  -0.103  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.954  -1.806  -1.275  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.018  -1.520  -2.638  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.295  -3.098  -1.246  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.030  -3.752  -0.091  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.431  -3.105   1.042  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.086  -1.828   1.078  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.353  -1.470   2.458  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.349  -5.078  -0.040  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.111  -6.151  -0.585  0.00  0.00           O+0
HETATM   50  H   UNK     0       0.346  -7.296  -0.244  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.182  -6.980  -1.982  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.346  -6.941  -0.648  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.020  -4.729  -1.720  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.658  -3.888   0.885  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.455  -5.473   0.799  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.203  -4.397  -0.213  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.120  -4.426  -1.688  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.161  -2.268   0.448  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.034  -2.409  -0.994  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.919  -2.674  -1.621  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.844  -1.478  -2.356  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.010  -1.586   0.350  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.427  -0.529  -1.971  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.788  -1.870  -0.896  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.938   1.181  -0.279  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.262   0.039  -0.526  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.389  -0.058   1.917  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.886  -1.069   1.554  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.201   0.946   1.379  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.277   0.604   2.970  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.717   2.168   2.140  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.400   3.070  -2.196  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.253   1.974  -3.391  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.879   4.670   1.177  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.903   7.951  -0.893  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.765   8.089   0.655  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.076   4.640  -1.615  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.640   6.418  -0.330  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.060   5.340  -0.495  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.136   5.474   1.085  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.424   2.950  -1.522  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.113   2.176  -0.620  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.722   3.538   1.331  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.490   1.798   1.120  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.495   3.424  -0.468  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.786   2.378   1.024  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.233   0.929  -1.055  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.817   1.542  -1.734  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.146   0.701   0.878  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.877   1.139  -0.704  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.321  -0.201  -1.794  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.987  -1.924  -0.270  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.347  -0.905  -0.681  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.454  -1.600   1.556  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.880  -0.868   2.012  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.513   0.468   1.165  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.223  -1.034  -3.360  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.087  -3.393  -2.334  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.363  -3.386   2.140  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.069  -2.107   3.148  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.093  -5.481   0.980  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.637  -6.603   0.109  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   48   53                                             
CONECT    3    2    4   54   55                                             
CONECT    4    3    5   56   57                                             
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   60   61                                             
CONECT    7    6    8   14   62                                             
CONECT    8    7    9   63   64                                             
CONECT    9    8   10   65   66                                             
CONECT   10    9   11   67   68                                             
CONECT   11   10   12   13   69                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   70                                                       
CONECT   17   15   18   71                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   72                                                  
CONECT   20   19   21   14                                                  
CONECT   21   20   73                                                       
CONECT   22   18   23   27   74                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   75   76                                                  
CONECT   26   24                                                            
CONECT   27   22   28   29   77                                             
CONECT   28   27   78   79   80                                             
CONECT   29   27   30   81   82                                             
CONECT   30   29   31   83   84                                             
CONECT   31   30   32   85   86                                             
CONECT   32   31   33   87   88                                             
CONECT   33   32   34   40   89                                             
CONECT   34   33   35   90   91                                             
CONECT   35   34   36   92   93                                             
CONECT   36   35   37   94   95                                             
CONECT   37   36   38   39   96                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   33   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   97                                                       
CONECT   43   41   44   98                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   99                                                  
CONECT   46   45   47   40                                                  
CONECT   47   46  100                                                       
CONECT   48   44   49    2  101                                             
CONECT   49   48  102                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  208    0
END

RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
   -0.2853   -6.6785   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -5.2099   -0.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0599   -4.6425    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -4.1007   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -2.5761   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -1.8945   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -0.8857   -0.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3833   -0.8248   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094    0.1109   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095   -0.1192    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195    0.9891    1.8962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4269    0.8364    3.6344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4878    2.5593    1.4729 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    0.4202   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994    0.8445    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    0.1812    2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    2.1017    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    3.0044    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    2.5828   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    1.3266   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    1.2918   -2.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    4.3424    0.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9765    5.4726   -0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    6.5705    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362    7.6241    0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    6.6062    1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.3595   -0.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0693    5.4310   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    3.0195   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    2.7486    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    2.5063    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    1.2984   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    0.2003   -0.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4456    0.1374   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -0.8660   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -0.7355    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265    0.4946    1.6722 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9076    0.3897    3.4367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7429    2.0273    1.3397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -1.1706   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -1.8058   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.5196   -2.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -3.0979   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -3.7523   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -3.1048    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -1.8281    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.4700    2.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -5.0781   -0.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1109   -6.1509   -0.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -7.2964   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -6.9804   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -6.9413   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -4.7287   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -3.8877    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -5.4732    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -4.3966   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -4.4259   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -2.2685    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -2.4088   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -2.6742   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -1.4779   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -1.5858    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -0.5294   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879   -1.8703   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    1.1814   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618    0.0390   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3893   -0.0576    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8859   -1.0686    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2010    0.9461    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    0.6040    2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    2.1682    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    3.0700   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    1.9744   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    4.6699    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    7.9506   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    8.0887    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    4.6403   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    6.4182   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    5.3404   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4736    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    2.9502   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    2.1757   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    3.5382    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    1.7984    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    3.4240   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    2.3784    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    0.9286   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    1.5416   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.7013    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771    1.1385   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -0.2014   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -1.9236   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.9051   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540   -1.5997    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -0.8678    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5134    0.4677    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -1.0342   -3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -3.3930   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -3.3864    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -2.1065    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -5.4814    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -6.6026    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  1  0
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 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 33 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 44 48  1  0
 48 49  1  0
 48  2  1  0
 20 14  1  0
 46 40  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  6
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  1
  8 63  1  0
  8 64  1  0
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 37 96  1  6
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 45 99  1  0
 47100  1  0
 48101  1  1
 49102  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2,]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidate	Generator

Chemical Formula

C₃₇H₅₃Cl₄NO₇

Average Mass

765.6300 Da

Monoisotopic Mass

763.25761 Da

IUPAC Name

(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

Traditional Name

(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

CAS Registry Number

Not Available

SMILES

C[C@H]1CCCC[C@H](CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)[C@H](OC(N)=O)[C@@H](C)CCCC[C@H](CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)[C@@H]1O

InChI Identifier

InChI=1S/C37H53Cl4NO7/c1-21-9-3-5-11-24(14-8-16-32(40)41)34-29(45)19-26(20-30(34)46)36(49-37(42)48)22(2)10-4-6-12-23(13-7-15-31(38)39)33-27(43)17-25(35(21)47)18-28(33)44/h17-24,31-32,35-36,43-47H,3-16H2,1-2H3,(H2,42,48)/t21-,22-,23+,24+,35+,36+/m0/s1

InChI Key

LOIXDLJXZACZEY-PLKRWIMUSA-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

Species Name	Source	Reference
Nostoc	NPAtlas	25225453

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.7	ALOGPS
logP	10.64	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	153.47 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	199.4 m³·mol⁻¹	ChemAxon
Polarizability	80.93 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA006200

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32033859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102126547

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Luo S, Kang HS, Krunic A, Chlipala GE, Cai G, Chen WL, Franzblau SG, Swanson SM, Orjala J: Carbamidocyclophanes F and G with Anti-Mycobacterium tuberculosis Activity from the Cultured Freshwater Cyanobacterium Nostoc sp. Tetrahedron Lett. 2014 Jan 15;55(3):686-689. doi: 10.1016/j.tetlet.2013.11.112. [PubMed:25225453 ]

Showing NP-Card for Carbamidocyclophane F (NP0013276)

MOL for NP0013276 (Carbamidocyclophane F)

3D MOL for NP0013276 (Carbamidocyclophane F)

3D SDF for NP0013276 (Carbamidocyclophane F)

3D-SDF for NP0013276 (Carbamidocyclophane F)

PDB for NP0013276 (Carbamidocyclophane F)

3D PDB for NP0013276 (Carbamidocyclophane F)

SMILES for NP0013276 (Carbamidocyclophane F)

INCHI for NP0013276 (Carbamidocyclophane F)

Structure for NP0013276 (Carbamidocyclophane F)

3D Structure for NP0013276 (Carbamidocyclophane F)