NP-MRD: Showing NP-Card for Carbamidocyclophane B (NP0006913)

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Record Information

Version

2.0

Created at

2020-12-09 03:49:47 UTC

Updated at

2021-07-15 16:56:08 UTC

NP-MRD ID

NP0006913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carbamidocyclophane B

Provided By

NPAtlas

Description

Carbamidocyclophane B is found in Nostoc. Based on a literature review very few articles have been published on carbamidocyclophane B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

106108  0  0  0  0            999 V2000
   -0.1994   -6.0893   -2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -4.8461   -1.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4363   -3.8134   -1.6522 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7740   -4.4831   -1.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8292   -3.5321   -1.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5782   -2.6933    0.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7035   -1.7406    0.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8859   -1.8408   -0.5588 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8941   -0.8148   -0.0409 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0735   -0.7974   -0.9540 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0473    0.2177   -0.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2232    1.7957   -0.3354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.2784    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    0.4067    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -0.0239    3.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    1.7674    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.5000    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    1.8224   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1822    0.1169   -1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9223    4.7896    2.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    6.0647    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    6.7965    2.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    6.5905    0.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    3.8640    2.1434 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5704    2.7785    0.7267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0524    1.4112    1.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8620    0.7139    0.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.9492    2.0857    0.6130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4150    1.8852    1.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0496    3.2583    1.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2405    4.3670    2.1894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.7586    3.1099    1.6231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -0.5453   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1478   -2.9710   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6419    0.5656   -2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -4.1926   -2.4933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8811   -5.0686   -2.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -5.3478   -4.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -6.2489   -4.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -4.8231   -5.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3430   -3.4111    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5857   -1.5113   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -2.8600   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462    0.1908    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -1.0612    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5110   -1.7863   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -0.3924   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534   -0.1051    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    0.2099   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700    0.5376    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    2.0652    3.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9930    1.5396   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119073D          

106108  0  0  0  0            999 V2000
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   -1.4563   -3.9733   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50105  1  0  0  0  0
 50106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006913

> <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])([H])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])OC(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H55Cl3N2O8/c1-22-10-3-5-12-24(14-7-8-17-39)33-28(44)18-26(19-29(33)45)35(50-37(42)48)23(2)11-4-6-13-25(15-9-16-32(40)41)34-30(46)20-27(21-31(34)47)36(22)51-38(43)49/h18-25,32,35-36,44-47H,3-17H2,1-2H3,(H2,42,48)(H2,43,49)/t22-,23-,24-,25+,35+,36+/m0/s1

> <INCHI_KEY>
PXEFELGJKKNAPC-BSSQUUOISA-N

> <FORMULA>
C38H55Cl3N2O8

> <MOLECULAR_WEIGHT>
774.21

> <EXACT_MASS>
772.3023998

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
84.3400313228836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
10.304909477666666

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.872052210116431

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30711140832752

> <JCHEM_PKA_STRONGEST_BASIC>
-5.428424473846445

> <JCHEM_POLAR_SURFACE_AREA>
185.56

> <JCHEM_REFRACTIVITY>
202.06770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,8R,13R,14S,19S)-13-(carbamoyloxy)-19-(4-chlorobutyl)-8-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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

106108  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 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
 36 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 43 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47  2  1  0
 19 13  1  0
 45 39  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  1
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  1
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 15 73  1  0
 16 74  1  0
 18 75  1  0
 20 76  1  0
 21 77  1  6
 24 78  1  0
 24 79  1  0
 26 80  1  1
 27 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  6
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  6
 41100  1  0
 42101  1  0
 44102  1  0
 46103  1  0
 47104  1  6
 50105  1  0
 50106  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.199  -6.089  -2.458  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.688  -4.846  -1.727  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.436  -3.813  -1.652  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.774  -4.483  -1.486  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.829  -3.532  -1.078  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.578  -2.693   0.126  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.704  -1.741   0.432  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.886  -1.841  -0.559  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.894  -0.815  -0.041  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.074  -0.797  -0.954  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.047   0.218  -0.384  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       7.223   1.796  -0.335  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       3.332  -0.278   0.668  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.617   0.407   1.827  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.320  -0.024   3.032  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.229   1.767   2.030  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.552   2.500   1.106  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.269   1.822  -0.055  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.649   0.453  -0.282  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.182   0.117  -1.604  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.086   3.938   1.342  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.922   4.790   2.028  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.295   6.065   1.695  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.175   6.797   2.549  0.00  0.00           N+0
HETATM   25  O   UNK     0       2.849   6.590   0.619  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.757   3.864   2.143  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.702   5.069   3.047  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.389   3.982   1.157  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.701   3.478   1.733  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.570   2.779   0.727  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.052   1.411   1.174  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.862   0.714   0.133  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.314   0.732   0.522  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.949   2.086   0.613  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.415   1.885   1.044  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.050   3.258   1.066  0.00  0.00           C+0
HETATM   37 Cl   UNK     0      -7.240   4.367   2.189  0.00  0.00          Cl+0
HETATM   38 Cl   UNK     0      -9.759   3.110   1.623  0.00  0.00          Cl+0
HETATM   39  C   UNK     0      -3.258  -0.545  -0.463  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.689  -1.797  -0.037  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.548  -2.267   0.939  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.148  -2.971  -0.705  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.250  -2.940  -1.716  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.869  -1.691  -2.070  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.336  -0.436  -1.482  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.642   0.566  -2.193  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.808  -4.193  -2.493  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.881  -5.069  -2.802  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.260  -5.348  -4.067  0.00  0.00           C+0
HETATM   50  N   UNK     0      -4.364  -6.249  -4.349  0.00  0.00           N+0
HETATM   51  O   UNK     0      -2.661  -4.823  -5.032  0.00  0.00           O+0
HETATM   52  H   UNK     0       0.417  -6.670  -1.760  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.438  -5.822  -3.327  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.069  -6.699  -2.741  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.970  -5.133  -0.719  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.458  -3.305  -2.613  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.214  -3.209  -0.765  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.074  -4.851  -2.517  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.731  -5.403  -0.869  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.742  -4.169  -0.828  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.198  -2.900  -1.939  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.343  -3.411   0.973  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.667  -2.072   0.072  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.149  -2.292   1.293  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.586  -1.511  -1.578  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.271  -2.860  -0.532  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.446   0.191   0.015  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.192  -1.061   1.004  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.511  -1.786  -1.058  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.724  -0.392  -1.949  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.253  -0.105   0.666  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.937   0.210  -1.016  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.470   0.538   3.804  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.599   2.065   3.079  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.726   2.137  -0.995  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.708   0.783  -2.139  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.866   4.543   0.449  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.185   6.603   2.505  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.801   7.502   3.189  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.688   2.920   2.684  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.011   5.994   2.539  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.317   5.278   3.439  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.358   4.947   3.943  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.469   5.090   0.933  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.121   3.523   0.204  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.264   4.328   2.208  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.486   2.780   2.555  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.424   3.413   0.390  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.913   2.617  -0.172  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.493   1.433   2.186  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.106   0.801   1.287  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.993   1.540  -0.692  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.399   0.320   1.579  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.966   0.075  -0.079  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.506   2.698   1.419  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.007   2.604  -0.366  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.426   1.551   2.125  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.932   1.203   0.384  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.051   3.736   0.059  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.112  -2.288   1.622  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.620  -3.848  -0.151  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.105  -1.333  -2.834  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.561   1.477  -2.252  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.456  -3.973  -3.528  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.220  -7.027  -4.995  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.253  -6.056  -3.881  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   47   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   13   64                                             
CONECT    8    7    9   65   66                                             
CONECT    9    8   10   67   68                                             
CONECT   10    9   11   69   70                                             
CONECT   11   10   12   71   72                                             
CONECT   12   11                                                            
CONECT   13    7   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   73                                                       
CONECT   16   14   17   74                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   75                                                  
CONECT   19   18   20   13                                                  
CONECT   20   19   76                                                       
CONECT   21   17   22   26   77                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   78   79                                                  
CONECT   25   23                                                            
CONECT   26   21   27   28   80                                             
CONECT   27   26   81   82   83                                             
CONECT   28   26   29   84   85                                             
CONECT   29   28   30   86   87                                             
CONECT   30   29   31   88   89                                             
CONECT   31   30   32   90   91                                             
CONECT   32   31   33   39   92                                             
CONECT   33   32   34   93   94                                             
CONECT   34   33   35   95   96                                             
CONECT   35   34   36   97   98                                             
CONECT   36   35   37   38   99                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   32   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  100                                                       
CONECT   42   40   43  101                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45  102                                                  
CONECT   45   44   46   39                                                  
CONECT   46   45  103                                                       
CONECT   47   43   48    2  104                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49  105  106                                                  
CONECT   51   49                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   18                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   44                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  216    0
END

RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -0.1994   -6.0893   -2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -4.8461   -1.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4363   -3.8134   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740   -4.4831   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -3.5321   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -2.6933    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.7406    0.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8859   -1.8408   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941   -0.8148   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.7974   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473    0.2177   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    1.7957   -0.3354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.2784    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    0.4067    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -0.0239    3.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    1.7674    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.5000    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    1.8224   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    0.4529   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    0.1169   -1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    3.9379    1.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9223    4.7896    2.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    6.0647    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    6.7965    2.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    6.5905    0.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    3.8640    2.1434 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7018    5.0687    3.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    3.9823    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014    3.4784    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    2.7785    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    1.4112    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620    0.7139    0.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3137    0.7320    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492    2.0857    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4150    1.8852    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0496    3.2583    1.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2405    4.3670    2.1894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.7586    3.1099    1.6231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -0.5453   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -1.7968   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -2.2665    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -2.9710   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -2.9398   -1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -1.6906   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2605   -5.3478   -4.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9930    1.5396   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0074    2.6044   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₅₅Cl₃N₂O₈

Average Mass

774.2100 Da

Monoisotopic Mass

772.30240 Da

IUPAC Name

(2R,3S,8R,13R,14S,19S)-13-(carbamoyloxy)-19-(4-chlorobutyl)-8-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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,19S)-13-(carbamoyloxy)-19-(4-chlorobutyl)-8-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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]1CCCCC(CCCCCl)C2=C(O)C=C(C=C2O)[C@H](OC(N)=O)[C@@H](C)CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)[C@@H]1OC(N)=O

InChI Identifier

InChI=1S/C38H55Cl3N2O8/c1-22-10-3-5-12-24(14-7-8-17-39)33-28(44)18-26(19-29(33)45)35(50-37(42)48)23(2)11-4-6-13-25(15-9-16-32(40)41)34-30(46)20-27(21-31(34)47)36(22)51-38(43)49/h18-25,32,35-36,44-47H,3-17H2,1-2H3,(H2,42,48)(H2,43,49)/t22-,23-,24?,25?,35+,36+/m0/s1

InChI Key

PXEFELGJKKNAPC-BSSQUUOISA-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	17311455

Species Where Detected

Species Name	Source	Reference
Nostoc sp.	KNApSAcK Database	22123792

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	6.34	ALOGPS
logP	10.3	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	185.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	202.07 m³·mol⁻¹	ChemAxon
Polarizability	84.34 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

NPA003410

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038697

Chemspider ID

17214516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16215903

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Carbamidocyclophane B (NP0006913)

MOL for NP0006913 (Carbamidocyclophane B)

3D MOL for NP0006913 (Carbamidocyclophane B)

3D SDF for NP0006913 (Carbamidocyclophane B)

3D-SDF for NP0006913 (Carbamidocyclophane B)

PDB for NP0006913 (Carbamidocyclophane B)

3D PDB for NP0006913 (Carbamidocyclophane B)

SMILES for NP0006913 (Carbamidocyclophane B)

INCHI for NP0006913 (Carbamidocyclophane B)

Structure for NP0006913 (Carbamidocyclophane B)

3D Structure for NP0006913 (Carbamidocyclophane B)