NP-MRD: Showing NP-Card for Ribocyclophane E (NP0017568)

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Record Information

Version

2.0

Created at

2021-01-06 02:15:12 UTC

Updated at

2021-07-15 17:25:50 UTC

NP-MRD ID

NP0017568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ribocyclophane E

Provided By

NPAtlas

Description

Ribocyclophane E is found in Nostoc sp. Based on a literature review very few articles have been published on Ribocyclophane E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107263D          

122124  0  0  0  0            999 V2000
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    8.3089    2.7199    1.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107263D          

122124  0  0  0  0            999 V2000
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    9.8053    2.7007    3.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8047    4.5312    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546    3.9891    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457    3.2064    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033    2.4263    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.8246    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932    0.6345    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    2.2390    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    3.1626    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    1.5362   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    3.2686    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    2.8813   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    1.5709    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.8816    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -0.0389   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -0.1992   -2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    1.5491   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    0.4554   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -1.8779   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -3.0182   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -5.0588    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -5.9837    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -5.7276    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569   -5.6178    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -3.6691    3.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927   -4.0996    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054   -1.5737    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   -2.2894    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.7019   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    1.4607   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -1.2681   -3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9233   -4.9018   -3.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -3.5818   -2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -3.6583   -5.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -3.6874   -5.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -1.2458   -5.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -1.3122   -4.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -1.5211   -5.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5279   -2.5288   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9951   -1.1960   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428   -0.2881    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6229    5.3397   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815    5.1277   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592    6.3081   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    2.3856    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636    1.5046    5.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6773    2.0739    3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1146    1.8340    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1240    1.9481   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -4.8351   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -3.3969   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 22 23  1  0  0  0  0
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 40112  1  1  0  0  0
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 51119  1  0  0  0  0
 52120  1  0  0  0  0
 54121  1  0  0  0  0
 55122  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C1=C(O[H])C([H])=C(C([H])=C1O[H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H67ClO11/c1-6-8-16-29(17-12-10-14-26(3)41(54-28(5)45)30-20-33(46)24-34(47)21-30)38-35(48)22-31(23-36(38)49)42(55-43-40(52)39(51)37(50)25-53-43)27(4)15-11-13-19-32(44)18-9-7-2/h20-24,26-27,29,32,37,39-43,46-52H,6-19,25H2,1-5H3/t26-,27-,29-,32-,37+,39+,40+,41+,42+,43-/m0/s1

> <INCHI_KEY>
SOQDHIOFRVNKJC-RIVOPLGOSA-N

> <FORMULA>
C43H67ClO11

> <MOLECULAR_WEIGHT>
795.45

> <EXACT_MASS>
794.4371907

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
89.86279992808392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,7S)-7-{4-[(1R,2S,7S)-7-chloro-2-methyl-1-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}undecyl]-2,6-dihydroxyphenyl}-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
9.634845231333335

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.67190135149349

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.976227612108861

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580881560391

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
213.02460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,7S)-7-{4-[(1R,2S,7S)-7-chloro-2-methyl-1-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}undecyl]-2,6-dihydroxyphenyl}-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
    8.6248    3.8306    5.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    2.9647    3.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    3.6429    2.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089    2.7199    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559    1.4394    1.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8776    0.4986    0.0498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    1.6250    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    2.1870    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    2.4360    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    1.2447    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    0.1525   -0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5731    0.5587   -2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -1.1646   -0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1704   -1.6787    0.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -2.7550    0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3865   -3.9204    1.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -5.0416    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -4.8726    1.7638 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5620   -4.8032    0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -3.6211    2.6632 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7677   -3.4053    3.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -2.4680    1.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3314   -2.3175    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3176   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -0.3130   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -0.5407   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    0.5321   -2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -1.7870   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.9319   -2.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6884   -3.3821   -2.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -3.7625   -3.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -3.2469   -4.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973   -1.7699   -4.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -1.6750   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -0.3528   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -0.1774    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -0.2005    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787    0.9022   -0.7738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7815    1.2003   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646    2.2165   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0231    3.1318   -1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368    4.2631   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574    5.3102   -2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    4.4392   -0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    2.1661    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4534    2.2749    2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5338    2.2408    3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3149    2.3469    4.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8292    2.1013    2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
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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       8.625   3.831   5.056  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.735   2.965   3.831  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.174   3.643   2.596  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.309   2.720   1.395  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.556   1.439   1.569  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       7.878   0.499   0.050  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       6.046   1.625   1.587  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.602   2.187   0.276  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.151   2.436   0.125  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.247   1.245   0.320  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.625   0.153  -0.620  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.573   0.559  -2.090  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.964  -1.165  -0.396  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.170  -1.679   0.855  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.996  -2.755   0.984  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.386  -3.920   1.437  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.177  -5.042   1.154  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.558  -4.873   1.764  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.562  -4.803   0.836  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.545  -3.621   2.663  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.768  -3.405   3.253  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.264  -2.468   1.724  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.331  -2.317   0.836  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.569  -1.318  -0.873  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.802  -0.313  -1.397  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.500  -0.541  -1.881  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.201   0.532  -2.406  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.096  -1.787  -1.859  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.498  -1.932  -2.397  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.688  -3.382  -2.814  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.941  -3.763  -3.489  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.251  -3.247  -4.832  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.397  -1.770  -4.963  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.509  -1.675  -1.286  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.410  -0.353  -0.653  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.433  -0.177   0.464  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.860  -0.201   0.054  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.379   0.902  -0.774  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.782   1.200  -2.099  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.565   2.216  -0.044  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.023   3.132  -1.060  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.237   4.263  -1.249  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.557   5.310  -2.258  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.188   4.439  -0.539  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.713   2.166   0.901  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.453   2.275   2.248  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.534   2.241   3.136  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.315   2.347   4.502  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.829   2.101   2.665  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.083   1.993   1.322  0.00  0.00           C+0
HETATM   51  O   UNK     0     -11.355   1.850   0.779  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.011   2.029   0.474  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.337  -2.795  -1.336  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.826  -4.074  -1.263  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.964  -2.560  -0.856  0.00  0.00           C+0
HETATM   56  H   UNK     0       7.690   3.554   5.617  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.644   4.886   4.771  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.493   3.611   5.721  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.229   1.984   4.016  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.805   2.701   3.696  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.805   4.531   2.388  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.155   3.989   2.773  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.146   3.206   0.435  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.403   2.426   1.397  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.886   0.825   2.391  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.593   0.635   1.704  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.726   2.239   2.438  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.161   3.163   0.135  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.034   1.536  -0.515  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.829   3.269   0.815  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.984   2.881  -0.896  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.216   1.571   0.348  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.453   0.882   1.384  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.730  -0.039  -0.422  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.966  -0.199  -2.615  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.162   1.549  -2.272  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.597   0.455  -2.567  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.623  -1.878  -1.059  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.328  -3.018  -0.071  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.330  -5.059   0.060  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.693  -5.984   1.445  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.731  -5.728   2.433  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.557  -5.618   0.276  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.722  -3.669   3.388  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.393  -4.100   2.989  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.205  -1.574   2.376  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.171  -2.289   1.359  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.176   0.702  -1.450  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.834   1.461  -2.452  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.654  -1.268  -3.204  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.781  -3.718  -3.333  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.729  -3.948  -1.821  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.923  -4.902  -3.561  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.811  -3.582  -2.786  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.540  -3.658  -5.607  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.242  -3.687  -5.175  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.482  -1.246  -5.345  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.848  -1.312  -4.073  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.169  -1.521  -5.784  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.516  -1.742  -1.787  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.528  -2.529  -0.568  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.405  -0.263  -0.140  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.511   0.442  -1.403  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.279  -1.093   1.112  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.171   0.662   1.139  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.995  -1.196  -0.485  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.543  -0.288   0.967  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.490   0.634  -1.033  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.583   1.690  -2.743  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.056   2.046  -1.965  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.428   0.358  -2.667  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.648   2.567   0.417  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.623   5.340  -2.481  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.981   5.128  -3.193  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.159   6.308  -1.898  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.468   2.386   2.676  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.164   1.505   5.072  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.677   2.074   3.357  0.00  0.00           H+0
HETATM  119  H   UNK     0     -12.115   1.834   1.453  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.124   1.948  -0.619  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.286  -4.835  -0.907  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.520  -3.397  -0.454  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6    7   65                                             
CONECT    6    5                                                            
CONECT    7    5    8   66   67                                             
CONECT    8    7    9   68   69                                             
CONECT    9    8   10   70   71                                             
CONECT   10    9   11   72   73                                             
CONECT   11   10   12   13   74                                             
CONECT   12   11   75   76   77                                             
CONECT   13   11   14   24   78                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   22   79                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   80   81                                             
CONECT   18   17   19   20   82                                             
CONECT   19   18   83                                                       
CONECT   20   18   21   22   84                                             
CONECT   21   20   85                                                       
CONECT   22   20   23   15   86                                             
CONECT   23   22   87                                                       
CONECT   24   13   25   55                                                  
CONECT   25   24   26   88                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   89                                                       
CONECT   28   26   29   53                                                  
CONECT   29   28   30   34   90                                             
CONECT   30   29   31   91   92                                             
CONECT   31   30   32   93   94                                             
CONECT   32   31   33   95   96                                             
CONECT   33   32   97   98   99                                             
CONECT   34   29   35  100  101                                             
CONECT   35   34   36  102  103                                             
CONECT   36   35   37  104  105                                             
CONECT   37   36   38  106  107                                             
CONECT   38   37   39   40  108                                             
CONECT   39   38  109  110  111                                             
CONECT   40   38   41   45  112                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42  113  114  115                                             
CONECT   44   42                                                            
CONECT   45   40   46   52                                                  
CONECT   46   45   47  116                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47  117                                                       
CONECT   49   47   50  118                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50  119                                                       
CONECT   52   50   45  120                                                  
CONECT   53   28   54   55                                                  
CONECT   54   53  121                                                       
CONECT   55   53   24  122                                                  
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   15                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   25                                                            
CONECT   89   27                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   40                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   46                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  248    0
END

RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
    8.6248    3.8306    5.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    2.9647    3.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    3.6429    2.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089    2.7199    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559    1.4394    1.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8776    0.4986    0.0498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    1.6250    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    2.1870    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    2.4360    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    1.2447    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    0.1525   -0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5731    0.5587   -2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -1.1646   -0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9960   -2.7550    0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6439    4.8858    4.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₃H₆₇ClO₁₁

Average Mass

795.4500 Da

Monoisotopic Mass

794.43719 Da

IUPAC Name

(1R,2S,7S)-7-{4-[(1R,2S,7S)-7-chloro-2-methyl-1-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}undecyl]-2,6-dihydroxyphenyl}-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

Traditional Name

(1R,2S,7S)-7-{4-[(1R,2S,7S)-7-chloro-2-methyl-1-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}undecyl]-2,6-dihydroxyphenyl}-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

CAS Registry Number

Not Available

SMILES

CCCCC(Cl)CCCC[C@H](C)[C@@H](O[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)C1=CC(O)=C([C@@H](CCCC)CCCC[C@H](C)[C@@H](OC(C)=O)C2=CC(O)=CC(O)=C2)C(O)=C1

InChI Identifier

InChI=1S/C43H67ClO11/c1-6-8-16-29(17-12-10-14-26(3)41(54-28(5)45)30-20-33(46)24-34(47)21-30)38-35(48)22-31(23-36(38)49)42(55-43-40(52)39(51)37(50)25-53-43)27(4)15-11-13-19-32(44)18-9-7-2/h20-24,26-27,29,32,37,39-43,46-52H,6-19,25H2,1-5H3/t26-,27-,29-,32?,37+,39+,40+,41+,42+,43-/m0/s1

InChI Key

SOQDHIOFRVNKJC-RIVOPLGOSA-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 sp.	NPAtlas	29381355

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	6.5	ALOGPS
logP	9.63	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	213.02 m³·mol⁻¹	ChemAxon
Polarizability	89.86 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

NPA020075

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588673

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ribocyclophane E (NP0017568)

MOL for NP0017568 (Ribocyclophane E)

3D MOL for NP0017568 (Ribocyclophane E)

3D SDF for NP0017568 (Ribocyclophane E)

3D-SDF for NP0017568 (Ribocyclophane E)

PDB for NP0017568 (Ribocyclophane E)

3D PDB for NP0017568 (Ribocyclophane E)

SMILES for NP0017568 (Ribocyclophane E)

INCHI for NP0017568 (Ribocyclophane E)

Structure for NP0017568 (Ribocyclophane E)

3D Structure for NP0017568 (Ribocyclophane E)