NP-MRD: Showing NP-Card for (2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate (NP0145313)

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Record Information

Version

2.0

Created at

2022-09-02 00:28:46 UTC

Updated at

2022-09-02 00:28:46 UTC

NP-MRD ID

NP0145313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate

Description

Cylindrocyclophane E belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on Cylindrocyclophane E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202282D          

 44 46  0  0  1  0            999 V2000
   -0.2713   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1382    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8338    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4454   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2555   -4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5791   -4.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3224   -4.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -3.6890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4985   -4.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1486   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -2.5058    0.0000 C   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
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 30 31  1  6  0  0  0
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 32 33  1  1  0  0  0
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 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 37 44  1  0  0  0  0
M  END

     RDKit          3D

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   -3.0881   -1.5225    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 63  1  6
 11 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 14 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  0
 43101  1  0
 44102  1  0
M  END


  Mrv1652309022202282D          

 44 46  0  0  1  0            999 V2000
   -0.2713   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1382    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8338    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -3.6083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2555   -4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807   -4.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -4.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -4.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -4.2983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3224   -4.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -3.6890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4985   -4.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -3.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -4.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -2.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -2.5058    0.0000 C   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 37 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H]1CCCC[C@H](C)[C@@H](OC(C)=O)C2=CC(O)=C([C@@H](CCCC)CCCC[C@H](C)CC3=CC(O)=C1C(O)=C3)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O6/c1-6-8-16-29-19-13-11-15-26(4)38(44-27(5)39)31-23-34(42)37(35(43)24-31)30(17-9-7-2)18-12-10-14-25(3)20-28-21-32(40)36(29)33(41)22-28/h21-26,29-30,38,40-43H,6-20H2,1-5H3/t25-,26-,29-,30-,38+/m0/s1

> <INCHI_KEY>
FVCCCELSDGJJMK-QYBUPKPRSA-N

> <FORMULA>
C38H58O6

> <MOLECULAR_WEIGHT>
610.876

> <EXACT_MASS>
610.423339588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.44015708028074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,8S,14S,19S)-8,19-dibutyl-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 acetate

> <ALOGPS_LOGP>
7.56

> <JCHEM_LOGP>
11.407907196

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.005271754213494

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.412404217972556

> <JCHEM_PKA_STRONGEST_BASIC>
-5.416297286373145

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
179.00040000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,8S,14S,19S)-8,19-dibutyl-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 acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.506  -0.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.892   0.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.150  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.548   0.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.806  -0.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.858   0.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.236   1.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.819   1.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.411   1.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.849   0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.756   1.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.990  -0.573   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.526  -2.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.108  -2.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.887  -4.312   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.447  -4.856   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.081  -5.327   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.536  -4.692   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.765  -5.621   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.747  -3.142   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.285  -6.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.544  -7.623   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.404  -9.157   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.006  -9.803   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.866 -11.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.234  -7.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.856  -8.754   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.272  -9.024   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.681  -8.766   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.243  -8.023   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.335  -9.268   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.102  -6.886   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.797  -7.704   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.436  -6.983   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.132  -7.802   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.380  -5.444   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.566  -5.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.344  -4.317   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.555  -2.767   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.327  -1.839   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.011  -2.132   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.204  -3.147   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.645  -2.603   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.983  -4.678   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21   17   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    5   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈O₆

Average Mass

610.8760 Da

Monoisotopic Mass

610.42334 Da

IUPAC Name

(2R,3S,8S,14S,19S)-8,19-dibutyl-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 acetate

Traditional Name

(2R,3S,8S,14S,19S)-8,19-dibutyl-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 acetate

CAS Registry Number

Not Available

SMILES

CCCC[C@H]1CCCC[C@H](C)[C@@H](OC(C)=O)C2=CC(O)=C([C@@H](CCCC)CCCC[C@H](C)CC3=CC(O)=C1C(O)=C3)C(O)=C2

InChI Identifier

InChI=1S/C38H58O6/c1-6-8-16-29-19-13-11-15-26(4)38(44-27(5)39)31-23-34(42)37(35(43)24-31)30(17-9-7-2)18-12-10-14-25(3)20-28-21-32(40)36(29)33(41)22-28/h21-26,29-30,38,40-43H,6-20H2,1-5H3/t25-,26-,29-,30-,38+/m0/s1

InChI Key

FVCCCELSDGJJMK-QYBUPKPRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.56	ALOGPS
logP	11.41	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179 m³·mol⁻¹	ChemAxon
Polarizability	72.44 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

102306484

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate (NP0145313)

MOL for NP0145313 ((2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate)

3D MOL for NP0145313 ((2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate)

3D SDF for NP0145313 ((2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate)

3D-SDF for NP0145313 ((2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate)

PDB for NP0145313 ((2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate)

3D PDB for NP0145313 ((2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate)

SMILES for NP0145313 ((2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate)

INCHI for NP0145313 ((2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate)

Structure for NP0145313 ((2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate)

3D Structure for NP0145313 ((2r,3s,8s,14s,19s)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl acetate)